USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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+ 174:sc= 0 (180deg=-0.0308) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -162:sc=-0.00226 (180deg=-0.109) 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 11 SER OG : rot 44:sc= 1.07 USER MOD Single : A 13 SER OG : rot 180:sc= -0.336 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=-0.000542 X(o=-0.00054,f=-0.0031) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.273 9.736 8.739 1.00 0.00 N ATOM 2 CA ALA A 1 -9.608 8.431 8.993 1.00 0.00 C ATOM 3 C ALA A 1 -9.511 7.607 7.712 1.00 0.00 C ATOM 4 O ALA A 1 -9.769 6.403 7.715 1.00 0.00 O ATOM 5 CB ALA A 1 -10.359 7.657 10.065 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.418 10.233 9.641 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.674 10.315 8.117 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.193 9.574 8.281 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.595 8.628 9.345 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.861 6.703 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.373 8.235 10.989 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.382 7.477 9.734 1.00 0.00 H new ATOM 13 N LYS A 2 -9.138 8.264 6.619 1.00 0.00 N ATOM 14 CA LYS A 2 -9.007 7.593 5.331 1.00 0.00 C ATOM 15 C LYS A 2 -7.552 7.232 5.051 1.00 0.00 C ATOM 16 O LYS A 2 -7.099 7.280 3.908 1.00 0.00 O ATOM 17 CB LYS A 2 -9.552 8.482 4.210 1.00 0.00 C ATOM 18 CG LYS A 2 -10.486 7.755 3.256 1.00 0.00 C ATOM 19 CD LYS A 2 -10.093 7.982 1.805 1.00 0.00 C ATOM 20 CE LYS A 2 -10.915 9.094 1.173 1.00 0.00 C ATOM 21 NZ LYS A 2 -10.492 10.439 1.653 1.00 0.00 N ATOM 0 H LYS A 2 -8.921 9.260 6.599 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.589 6.672 5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.082 9.326 4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.716 8.892 3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.471 6.687 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.508 8.099 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.034 8.234 1.749 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.232 7.060 1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.815 9.048 0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.970 8.942 1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.077 11.169 1.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.611 10.493 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.493 10.595 1.411 1.00 0.00 H new ATOM 35 N LYS A 3 -6.825 6.870 6.103 1.00 0.00 N ATOM 36 CA LYS A 3 -5.419 6.500 5.970 1.00 0.00 C ATOM 37 C LYS A 3 -5.255 4.997 5.819 1.00 0.00 C ATOM 38 O LYS A 3 -4.147 4.475 5.948 1.00 0.00 O ATOM 39 CB LYS A 3 -4.619 6.999 7.175 1.00 0.00 C ATOM 40 CG LYS A 3 -3.119 7.053 6.929 1.00 0.00 C ATOM 41 CD LYS A 3 -2.345 6.273 7.983 1.00 0.00 C ATOM 42 CE LYS A 3 -1.224 7.106 8.584 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.244 7.547 7.553 1.00 0.00 N ATOM 0 H LYS A 3 -7.185 6.825 7.056 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.034 6.974 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.970 7.994 7.447 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.816 6.348 8.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.898 6.648 5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.788 8.091 6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.025 5.953 8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.929 5.370 7.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.647 7.980 9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.709 6.524 9.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.640 7.838 8.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.051 6.761 6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.637 8.350 7.022 1.00 0.00 H new ATOM 57 N VAL A 4 -6.343 4.298 5.487 1.00 0.00 N ATOM 58 CA VAL A 4 -6.261 2.860 5.260 1.00 0.00 C ATOM 59 C VAL A 4 -5.200 2.599 4.198 1.00 0.00 C ATOM 60 O VAL A 4 -4.647 1.505 4.090 1.00 0.00 O ATOM 61 CB VAL A 4 -7.611 2.269 4.806 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.083 2.934 3.522 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.505 0.760 4.629 1.00 0.00 C ATOM 0 H VAL A 4 -7.274 4.699 5.372 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.996 2.375 6.199 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.350 2.467 5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.037 2.503 3.218 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.205 4.004 3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.345 2.772 2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.468 0.363 4.308 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.750 0.534 3.876 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.221 0.302 5.576 1.00 0.00 H new ATOM 73 N PHE A 5 -4.912 3.657 3.442 1.00 0.00 N ATOM 74 CA PHE A 5 -3.908 3.646 2.395 1.00 0.00 C ATOM 75 C PHE A 5 -2.661 2.904 2.844 1.00 0.00 C ATOM 76 O PHE A 5 -1.975 2.269 2.045 1.00 0.00 O ATOM 77 CB PHE A 5 -3.554 5.090 2.046 1.00 0.00 C ATOM 78 CG PHE A 5 -2.838 5.241 0.734 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.480 4.948 -0.458 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.523 5.678 0.694 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.823 5.086 -1.666 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.862 5.818 -0.511 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.513 5.522 -1.693 1.00 0.00 C ATOM 0 H PHE A 5 -5.380 4.557 3.546 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.308 3.131 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.469 5.682 2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.930 5.503 2.839 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.505 4.608 -0.443 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.010 5.912 1.615 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.334 4.853 -2.589 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.163 6.159 -0.529 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.998 5.631 -2.636 1.00 0.00 H new ATOM 93 N LYS A 6 -2.385 2.991 4.132 1.00 0.00 N ATOM 94 CA LYS A 6 -1.228 2.330 4.718 1.00 0.00 C ATOM 95 C LYS A 6 -1.318 0.828 4.499 1.00 0.00 C ATOM 96 O LYS A 6 -0.360 0.197 4.053 1.00 0.00 O ATOM 97 CB LYS A 6 -1.130 2.645 6.213 1.00 0.00 C ATOM 98 CG LYS A 6 0.125 3.414 6.592 1.00 0.00 C ATOM 99 CD LYS A 6 0.649 2.992 7.956 1.00 0.00 C ATOM 100 CE LYS A 6 0.388 4.057 9.009 1.00 0.00 C ATOM 101 NZ LYS A 6 1.284 3.904 10.189 1.00 0.00 N ATOM 0 H LYS A 6 -2.950 3.517 4.799 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.329 2.703 4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.004 3.223 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.158 1.711 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.895 3.249 5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.090 4.483 6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.174 2.058 8.256 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.720 2.798 7.891 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.532 5.044 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.651 4.000 9.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.074 4.649 10.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.129 2.972 10.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.275 3.984 9.885 1.00 0.00 H new ATOM 115 N ARG A 7 -2.484 0.260 4.794 1.00 0.00 N ATOM 116 CA ARG A 7 -2.694 -1.166 4.602 1.00 0.00 C ATOM 117 C ARG A 7 -2.536 -1.510 3.129 1.00 0.00 C ATOM 118 O ARG A 7 -1.910 -2.510 2.774 1.00 0.00 O ATOM 119 CB ARG A 7 -4.081 -1.580 5.091 1.00 0.00 C ATOM 120 CG ARG A 7 -4.096 -2.078 6.529 1.00 0.00 C ATOM 121 CD ARG A 7 -4.941 -1.183 7.422 1.00 0.00 C ATOM 122 NE ARG A 7 -4.325 0.126 7.626 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.728 1.001 8.545 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.745 0.710 9.346 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.112 2.169 8.662 1.00 0.00 N ATOM 0 H ARG A 7 -3.290 0.763 5.164 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.951 -1.711 5.184 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.757 -0.730 5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.468 -2.364 4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.486 -3.095 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.076 -2.117 6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.927 -1.054 6.976 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.088 -1.669 8.387 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.540 0.385 7.029 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.222 -0.187 9.259 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.050 1.384 10.048 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.330 2.397 8.048 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.420 2.840 9.366 1.00 0.00 H new ATOM 139 N LEU A 8 -3.089 -0.656 2.273 1.00 0.00 N ATOM 140 CA LEU A 8 -2.989 -0.852 0.837 1.00 0.00 C ATOM 141 C LEU A 8 -1.534 -0.740 0.412 1.00 0.00 C ATOM 142 O LEU A 8 -1.042 -1.542 -0.382 1.00 0.00 O ATOM 143 CB LEU A 8 -3.838 0.178 0.091 1.00 0.00 C ATOM 144 CG LEU A 8 -5.292 -0.232 -0.149 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.196 0.991 -0.166 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.417 -1.008 -1.452 1.00 0.00 C ATOM 0 H LEU A 8 -3.609 0.176 2.552 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.364 -1.845 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.828 1.111 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.371 0.382 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.608 -0.879 0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.226 0.680 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.128 1.507 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.882 1.664 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.458 -1.292 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.083 -0.384 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.800 -1.905 -1.402 1.00 0.00 H new ATOM 158 N GLU A 9 -0.840 0.254 0.965 1.00 0.00 N ATOM 159 CA GLU A 9 0.567 0.454 0.658 1.00 0.00 C ATOM 160 C GLU A 9 1.377 -0.756 1.109 1.00 0.00 C ATOM 161 O GLU A 9 2.413 -1.074 0.525 1.00 0.00 O ATOM 162 CB GLU A 9 1.088 1.721 1.339 1.00 0.00 C ATOM 163 CG GLU A 9 2.376 2.252 0.730 1.00 0.00 C ATOM 164 CD GLU A 9 2.859 3.521 1.406 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.569 3.415 2.429 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.528 4.619 0.912 1.00 0.00 O ATOM 0 H GLU A 9 -1.231 0.928 1.624 1.00 0.00 H new ATOM 0 HA GLU A 9 0.675 0.571 -0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.323 2.495 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.254 1.514 2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.150 1.488 0.803 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.219 2.447 -0.331 1.00 0.00 H new ATOM 173 N LYS A 10 0.890 -1.436 2.147 1.00 0.00 N ATOM 174 CA LYS A 10 1.565 -2.619 2.662 1.00 0.00 C ATOM 175 C LYS A 10 1.443 -3.769 1.670 1.00 0.00 C ATOM 176 O LYS A 10 2.410 -4.485 1.408 1.00 0.00 O ATOM 177 CB LYS A 10 0.975 -3.022 4.016 1.00 0.00 C ATOM 178 CG LYS A 10 2.011 -3.117 5.125 1.00 0.00 C ATOM 179 CD LYS A 10 2.384 -1.743 5.661 1.00 0.00 C ATOM 180 CE LYS A 10 1.859 -1.530 7.072 1.00 0.00 C ATOM 181 NZ LYS A 10 2.934 -1.674 8.092 1.00 0.00 N ATOM 0 H LYS A 10 0.034 -1.187 2.643 1.00 0.00 H new ATOM 0 HA LYS A 10 2.621 -2.385 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.214 -2.296 4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.475 -3.985 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.621 -3.731 5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.904 -3.616 4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.468 -1.632 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.981 -0.973 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.417 -0.537 7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.066 -2.249 7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.535 -1.521 9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.339 -2.630 8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.679 -0.971 7.913 1.00 0.00 H new ATOM 195 N SER A 11 0.246 -3.934 1.115 1.00 0.00 N ATOM 196 CA SER A 11 -0.009 -4.991 0.144 1.00 0.00 C ATOM 197 C SER A 11 0.702 -4.697 -1.173 1.00 0.00 C ATOM 198 O SER A 11 1.078 -5.613 -1.904 1.00 0.00 O ATOM 199 CB SER A 11 -1.513 -5.140 -0.096 1.00 0.00 C ATOM 200 OG SER A 11 -2.194 -3.924 0.162 1.00 0.00 O ATOM 0 H SER A 11 -0.563 -3.348 1.322 1.00 0.00 H new ATOM 0 HA SER A 11 0.380 -5.926 0.548 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.691 -5.449 -1.126 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.911 -5.926 0.546 1.00 0.00 H new ATOM 0 HG SER A 11 -1.689 -3.178 -0.224 1.00 0.00 H new ATOM 206 N PHE A 12 0.882 -3.413 -1.471 1.00 0.00 N ATOM 207 CA PHE A 12 1.547 -2.999 -2.702 1.00 0.00 C ATOM 208 C PHE A 12 3.068 -2.976 -2.539 1.00 0.00 C ATOM 209 O PHE A 12 3.784 -2.508 -3.424 1.00 0.00 O ATOM 210 CB PHE A 12 1.050 -1.618 -3.131 1.00 0.00 C ATOM 211 CG PHE A 12 1.195 -1.358 -4.603 1.00 0.00 C ATOM 212 CD1 PHE A 12 0.341 -1.961 -5.513 1.00 0.00 C ATOM 213 CD2 PHE A 12 2.185 -0.512 -5.077 1.00 0.00 C ATOM 214 CE1 PHE A 12 0.472 -1.725 -6.868 1.00 0.00 C ATOM 215 CE2 PHE A 12 2.320 -0.272 -6.431 1.00 0.00 C ATOM 216 CZ PHE A 12 1.463 -0.879 -7.328 1.00 0.00 C ATOM 0 H PHE A 12 0.577 -2.642 -0.877 1.00 0.00 H new ATOM 0 HA PHE A 12 1.301 -3.729 -3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.001 -1.516 -2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.600 -0.855 -2.580 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.436 -2.623 -5.159 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.858 -0.035 -4.380 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.200 -2.201 -7.567 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.095 0.390 -6.788 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.567 -0.693 -8.387 1.00 0.00 H new ATOM 226 N SER A 13 3.559 -3.483 -1.409 1.00 0.00 N ATOM 227 CA SER A 13 4.993 -3.514 -1.148 1.00 0.00 C ATOM 228 C SER A 13 5.721 -4.326 -2.214 1.00 0.00 C ATOM 229 O SER A 13 6.734 -3.887 -2.759 1.00 0.00 O ATOM 230 CB SER A 13 5.268 -4.105 0.236 1.00 0.00 C ATOM 231 OG SER A 13 5.212 -5.521 0.207 1.00 0.00 O ATOM 0 H SER A 13 2.985 -3.876 -0.663 1.00 0.00 H new ATOM 0 HA SER A 13 5.365 -2.490 -1.178 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.250 -3.784 0.583 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.537 -3.724 0.949 1.00 0.00 H new ATOM 0 HG SER A 13 5.393 -5.874 1.103 1.00 0.00 H new ATOM 237 N LYS A 14 5.197 -5.511 -2.508 1.00 0.00 N ATOM 238 CA LYS A 14 5.795 -6.385 -3.510 1.00 0.00 C ATOM 239 C LYS A 14 5.841 -5.697 -4.871 1.00 0.00 C ATOM 240 O LYS A 14 6.828 -5.801 -5.598 1.00 0.00 O ATOM 241 CB LYS A 14 5.007 -7.694 -3.608 1.00 0.00 C ATOM 242 CG LYS A 14 5.792 -8.912 -3.148 1.00 0.00 C ATOM 243 CD LYS A 14 5.388 -10.159 -3.920 1.00 0.00 C ATOM 244 CE LYS A 14 4.441 -11.032 -3.112 1.00 0.00 C ATOM 245 NZ LYS A 14 4.251 -12.371 -3.736 1.00 0.00 N ATOM 0 H LYS A 14 4.359 -5.888 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 14 6.817 -6.608 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.101 -7.609 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.693 -7.843 -4.641 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.859 -8.730 -3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.626 -9.072 -2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.909 -9.870 -4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.278 -10.731 -4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.833 -11.154 -2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.476 -10.533 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.599 -12.935 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.853 -12.256 -4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.168 -12.858 -3.799 1.00 0.00 H new ATOM 259 N ILE A 15 4.764 -4.995 -5.208 1.00 0.00 N ATOM 260 CA ILE A 15 4.679 -4.289 -6.480 1.00 0.00 C ATOM 261 C ILE A 15 5.471 -2.985 -6.445 1.00 0.00 C ATOM 262 O ILE A 15 5.863 -2.459 -7.487 1.00 0.00 O ATOM 263 CB ILE A 15 3.216 -3.977 -6.852 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.353 -5.232 -6.710 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.134 -3.427 -8.268 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.897 -5.005 -7.053 1.00 0.00 C ATOM 0 H ILE A 15 3.938 -4.900 -4.617 1.00 0.00 H new ATOM 0 HA ILE A 15 5.108 -4.949 -7.234 1.00 0.00 H new ATOM 0 HB ILE A 15 2.836 -3.218 -6.168 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.753 -6.013 -7.356 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.424 -5.598 -5.686 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.094 -3.212 -8.515 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.720 -2.511 -8.337 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.528 -4.164 -8.968 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.345 -5.937 -6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.481 -4.246 -6.390 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.815 -4.668 -8.086 1.00 0.00 H new ATOM 278 N GLN A 16 5.706 -2.467 -5.242 1.00 0.00 N ATOM 279 CA GLN A 16 6.452 -1.223 -5.076 1.00 0.00 C ATOM 280 C GLN A 16 7.809 -1.300 -5.769 1.00 0.00 C ATOM 281 O GLN A 16 8.340 -0.290 -6.229 1.00 0.00 O ATOM 282 CB GLN A 16 6.644 -0.915 -3.590 1.00 0.00 C ATOM 283 CG GLN A 16 6.630 0.570 -3.270 1.00 0.00 C ATOM 284 CD GLN A 16 7.692 0.959 -2.260 1.00 0.00 C ATOM 285 OE1 GLN A 16 8.884 0.969 -2.568 1.00 0.00 O ATOM 286 NE2 GLN A 16 7.263 1.283 -1.046 1.00 0.00 N ATOM 0 H GLN A 16 5.391 -2.889 -4.369 1.00 0.00 H new ATOM 0 HA GLN A 16 5.876 -0.421 -5.537 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.856 -1.408 -3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.591 -1.341 -3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.782 1.137 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.649 0.845 -2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.265 1.261 -0.835 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.931 1.554 -0.325 1.00 0.00 H new ATOM 295 N ASN A 17 8.365 -2.506 -5.841 1.00 0.00 N ATOM 296 CA ASN A 17 9.660 -2.713 -6.479 1.00 0.00 C ATOM 297 C ASN A 17 9.558 -2.525 -7.989 1.00 0.00 C ATOM 298 O ASN A 17 10.289 -1.727 -8.576 1.00 0.00 O ATOM 299 CB ASN A 17 10.192 -4.113 -6.157 1.00 0.00 C ATOM 300 CG ASN A 17 11.598 -4.080 -5.591 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.830 -3.554 -4.503 1.00 0.00 O ATOM 302 ND2 ASN A 17 12.546 -4.645 -6.330 1.00 0.00 N ATOM 0 H ASN A 17 7.939 -3.353 -5.466 1.00 0.00 H new ATOM 0 HA ASN A 17 10.355 -1.971 -6.087 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.526 -4.596 -5.442 1.00 0.00 H new ATOM 0 HB3 ASN A 17 10.182 -4.720 -7.062 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.511 -4.654 -6.001 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.309 -5.070 -7.226 1.00 0.00 H new ATOM 309 N ASP A 18 8.648 -3.266 -8.613 1.00 0.00 N ATOM 310 CA ASP A 18 8.450 -3.180 -10.055 1.00 0.00 C ATOM 311 C ASP A 18 7.484 -2.052 -10.405 1.00 0.00 C ATOM 312 O ASP A 18 6.267 -2.232 -10.374 1.00 0.00 O ATOM 313 CB ASP A 18 7.920 -4.509 -10.598 1.00 0.00 C ATOM 314 CG ASP A 18 9.030 -5.410 -11.105 1.00 0.00 C ATOM 315 OD1 ASP A 18 9.942 -5.731 -10.314 1.00 0.00 O ATOM 316 OD2 ASP A 18 8.987 -5.793 -12.293 1.00 0.00 O ATOM 0 H ASP A 18 8.036 -3.933 -8.142 1.00 0.00 H new ATOM 0 HA ASP A 18 9.413 -2.965 -10.517 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.367 -5.025 -9.813 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.216 -4.313 -11.407 1.00 0.00 H new ATOM 321 N LYS A 19 8.036 -0.889 -10.736 1.00 0.00 N ATOM 322 CA LYS A 19 7.223 0.268 -11.091 1.00 0.00 C ATOM 323 C LYS A 19 6.970 0.315 -12.594 1.00 0.00 C ATOM 324 O LYS A 19 7.403 -0.566 -13.336 1.00 0.00 O ATOM 325 CB LYS A 19 7.909 1.558 -10.637 1.00 0.00 C ATOM 326 CG LYS A 19 7.648 1.906 -9.180 1.00 0.00 C ATOM 327 CD LYS A 19 8.605 2.977 -8.682 1.00 0.00 C ATOM 328 CE LYS A 19 7.958 4.353 -8.699 1.00 0.00 C ATOM 329 NZ LYS A 19 7.482 4.760 -7.348 1.00 0.00 N ATOM 0 H LYS A 19 9.042 -0.723 -10.766 1.00 0.00 H new ATOM 0 HA LYS A 19 6.263 0.176 -10.582 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.984 1.462 -10.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.568 2.381 -11.265 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.621 2.253 -9.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.752 1.011 -8.567 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.926 2.737 -7.668 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.499 2.986 -9.306 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.675 5.087 -9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.118 4.351 -9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.047 5.703 -7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.779 4.074 -7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.287 4.787 -6.690 1.00 0.00 H new HETATM 343 N NH2 A 20 6.266 1.349 -13.040 1.00 0.00 N TER 346 NH2 A 20