USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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+ 135:sc= 0.0234 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.133) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.373) 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= -0.0171 X(o=-0.017,f=-0.16) USER MOD Single : A 17 ASN : amide:sc= -0.235 X(o=-0.24,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.492 8.518 13.032 1.00 0.00 N ATOM 2 CA ALA A 1 -2.979 7.355 12.263 1.00 0.00 C ATOM 3 C ALA A 1 -1.461 7.255 12.368 1.00 0.00 C ATOM 4 O ALA A 1 -0.768 8.268 12.457 1.00 0.00 O ATOM 5 CB ALA A 1 -3.401 7.459 10.805 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.194 9.030 12.460 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.938 8.184 13.910 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.704 9.155 13.265 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.409 6.450 12.692 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.018 6.600 10.253 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.489 7.476 10.741 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.998 8.376 10.374 1.00 0.00 H new ATOM 13 N LYS A 2 -0.951 6.028 12.356 1.00 0.00 N ATOM 14 CA LYS A 2 0.486 5.796 12.449 1.00 0.00 C ATOM 15 C LYS A 2 1.088 5.546 11.070 1.00 0.00 C ATOM 16 O LYS A 2 2.082 4.832 10.938 1.00 0.00 O ATOM 17 CB LYS A 2 0.772 4.607 13.368 1.00 0.00 C ATOM 18 CG LYS A 2 2.000 4.797 14.243 1.00 0.00 C ATOM 19 CD LYS A 2 2.225 3.601 15.155 1.00 0.00 C ATOM 20 CE LYS A 2 1.138 3.493 16.212 1.00 0.00 C ATOM 21 NZ LYS A 2 0.146 2.432 15.883 1.00 0.00 N ATOM 0 H LYS A 2 -1.511 5.179 12.283 1.00 0.00 H new ATOM 0 HA LYS A 2 0.947 6.690 12.869 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.095 4.434 14.006 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.904 3.712 12.760 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.877 4.946 13.613 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.883 5.698 14.845 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.247 2.688 14.560 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.197 3.690 15.640 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.592 3.278 17.179 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.627 4.451 16.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.733 2.603 16.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.055 2.449 14.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.532 1.502 16.145 1.00 0.00 H new ATOM 35 N LYS A 3 0.477 6.138 10.046 1.00 0.00 N ATOM 36 CA LYS A 3 0.945 5.987 8.668 1.00 0.00 C ATOM 37 C LYS A 3 1.218 4.532 8.319 1.00 0.00 C ATOM 38 O LYS A 3 1.962 4.244 7.382 1.00 0.00 O ATOM 39 CB LYS A 3 2.199 6.835 8.429 1.00 0.00 C ATOM 40 CG LYS A 3 3.432 6.334 9.164 1.00 0.00 C ATOM 41 CD LYS A 3 4.712 6.843 8.518 1.00 0.00 C ATOM 42 CE LYS A 3 5.307 8.008 9.295 1.00 0.00 C ATOM 43 NZ LYS A 3 5.457 9.223 8.447 1.00 0.00 N ATOM 0 H LYS A 3 -0.348 6.730 10.145 1.00 0.00 H new ATOM 0 HA LYS A 3 0.148 6.340 8.014 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.411 6.860 7.360 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.996 7.861 8.737 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.394 6.659 10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.435 5.244 9.170 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.439 6.033 8.462 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.504 7.156 7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.670 8.238 10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.280 7.720 9.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.865 9.994 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.085 9.012 7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.525 9.513 8.089 1.00 0.00 H new ATOM 57 N VAL A 4 0.568 3.609 9.029 1.00 0.00 N ATOM 58 CA VAL A 4 0.717 2.194 8.716 1.00 0.00 C ATOM 59 C VAL A 4 0.262 1.977 7.280 1.00 0.00 C ATOM 60 O VAL A 4 0.608 0.989 6.632 1.00 0.00 O ATOM 61 CB VAL A 4 -0.104 1.300 9.666 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.581 1.657 9.597 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.113 -0.170 9.340 1.00 0.00 C ATOM 0 H VAL A 4 -0.055 3.813 9.810 1.00 0.00 H new ATOM 0 HA VAL A 4 1.763 1.915 8.842 1.00 0.00 H new ATOM 0 HB VAL A 4 0.240 1.476 10.685 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.143 1.014 10.275 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.718 2.699 9.888 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.943 1.514 8.579 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.475 -0.785 10.022 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.200 -0.365 8.314 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.169 -0.415 9.450 1.00 0.00 H new ATOM 73 N SER A 5 -0.497 2.957 6.795 1.00 0.00 N ATOM 74 CA SER A 5 -1.011 2.978 5.440 1.00 0.00 C ATOM 75 C SER A 5 0.056 2.552 4.447 1.00 0.00 C ATOM 76 O SER A 5 -0.238 1.959 3.412 1.00 0.00 O ATOM 77 CB SER A 5 -1.481 4.395 5.120 1.00 0.00 C ATOM 78 OG SER A 5 -2.308 4.419 3.969 1.00 0.00 O ATOM 0 H SER A 5 -0.773 3.769 7.347 1.00 0.00 H new ATOM 0 HA SER A 5 -1.841 2.276 5.361 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.028 4.799 5.971 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.616 5.040 4.962 1.00 0.00 H new ATOM 0 HG SER A 5 -2.594 5.339 3.791 1.00 0.00 H new ATOM 84 N LYS A 6 1.296 2.860 4.784 1.00 0.00 N ATOM 85 CA LYS A 6 2.429 2.513 3.940 1.00 0.00 C ATOM 86 C LYS A 6 2.510 1.006 3.763 1.00 0.00 C ATOM 87 O LYS A 6 2.610 0.508 2.642 1.00 0.00 O ATOM 88 CB LYS A 6 3.731 3.045 4.543 1.00 0.00 C ATOM 89 CG LYS A 6 4.837 3.247 3.521 1.00 0.00 C ATOM 90 CD LYS A 6 4.537 4.418 2.600 1.00 0.00 C ATOM 91 CE LYS A 6 5.057 5.726 3.173 1.00 0.00 C ATOM 92 NZ LYS A 6 3.991 6.481 3.890 1.00 0.00 N ATOM 0 H LYS A 6 1.546 3.353 5.641 1.00 0.00 H new ATOM 0 HA LYS A 6 2.286 2.975 2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.530 3.994 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.077 2.351 5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.782 3.420 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.958 2.339 2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.991 4.241 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.461 4.491 2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.880 5.521 3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.458 6.341 2.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.872 7.416 3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.095 5.955 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.261 6.600 4.887 1.00 0.00 H new ATOM 106 N ARG A 7 2.446 0.278 4.874 1.00 0.00 N ATOM 107 CA ARG A 7 2.490 -1.175 4.821 1.00 0.00 C ATOM 108 C ARG A 7 1.288 -1.693 4.048 1.00 0.00 C ATOM 109 O ARG A 7 1.400 -2.625 3.252 1.00 0.00 O ATOM 110 CB ARG A 7 2.507 -1.769 6.229 1.00 0.00 C ATOM 111 CG ARG A 7 3.905 -1.966 6.790 1.00 0.00 C ATOM 112 CD ARG A 7 4.523 -0.646 7.221 1.00 0.00 C ATOM 113 NE ARG A 7 4.397 -0.425 8.659 1.00 0.00 N ATOM 114 CZ ARG A 7 4.703 0.721 9.263 1.00 0.00 C ATOM 115 NH1 ARG A 7 5.154 1.751 8.558 1.00 0.00 N ATOM 116 NH2 ARG A 7 4.559 0.838 10.576 1.00 0.00 N ATOM 0 H ARG A 7 2.364 0.668 5.813 1.00 0.00 H new ATOM 0 HA ARG A 7 3.405 -1.479 4.313 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.946 -1.115 6.897 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.992 -2.729 6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.864 -2.645 7.642 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.537 -2.436 6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.577 -0.632 6.943 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.041 0.172 6.685 1.00 0.00 H new ATOM 0 HE ARG A 7 4.054 -1.194 9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.268 1.667 7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.387 2.627 9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.214 0.050 11.123 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.794 1.716 11.039 1.00 0.00 H new ATOM 130 N LEU A 8 0.141 -1.061 4.273 1.00 0.00 N ATOM 131 CA LEU A 8 -1.079 -1.437 3.579 1.00 0.00 C ATOM 132 C LEU A 8 -0.930 -1.135 2.097 1.00 0.00 C ATOM 133 O LEU A 8 -1.320 -1.935 1.246 1.00 0.00 O ATOM 134 CB LEU A 8 -2.281 -0.687 4.156 1.00 0.00 C ATOM 135 CG LEU A 8 -2.436 -0.783 5.675 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.589 0.088 6.149 1.00 0.00 C ATOM 137 CD2 LEU A 8 -2.648 -2.228 6.098 1.00 0.00 C ATOM 0 H LEU A 8 0.034 -0.288 4.930 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.250 -2.505 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.200 0.364 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.188 -1.071 3.689 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.519 -0.420 6.139 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.685 0.007 7.232 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.396 1.126 5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.514 -0.244 5.677 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.756 -2.278 7.181 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.550 -2.617 5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.790 -2.826 5.791 1.00 0.00 H new ATOM 149 N GLU A 9 -0.341 0.020 1.794 1.00 0.00 N ATOM 150 CA GLU A 9 -0.119 0.414 0.412 1.00 0.00 C ATOM 151 C GLU A 9 0.802 -0.588 -0.276 1.00 0.00 C ATOM 152 O GLU A 9 0.734 -0.776 -1.491 1.00 0.00 O ATOM 153 CB GLU A 9 0.482 1.820 0.345 1.00 0.00 C ATOM 154 CG GLU A 9 -0.339 2.793 -0.486 1.00 0.00 C ATOM 155 CD GLU A 9 0.318 4.154 -0.607 1.00 0.00 C ATOM 156 OE1 GLU A 9 0.859 4.645 0.406 1.00 0.00 O ATOM 157 OE2 GLU A 9 0.291 4.730 -1.715 1.00 0.00 O ATOM 0 H GLU A 9 -0.012 0.694 2.486 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.078 0.425 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.581 2.213 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.487 1.757 -0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.490 2.377 -1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.325 2.908 -0.035 1.00 0.00 H new ATOM 164 N LYS A 10 1.658 -1.239 0.512 1.00 0.00 N ATOM 165 CA LYS A 10 2.579 -2.230 -0.027 1.00 0.00 C ATOM 166 C LYS A 10 1.814 -3.463 -0.493 1.00 0.00 C ATOM 167 O LYS A 10 2.065 -3.992 -1.575 1.00 0.00 O ATOM 168 CB LYS A 10 3.618 -2.622 1.027 1.00 0.00 C ATOM 169 CG LYS A 10 5.027 -2.751 0.473 1.00 0.00 C ATOM 170 CD LYS A 10 5.145 -3.930 -0.480 1.00 0.00 C ATOM 171 CE LYS A 10 5.319 -5.241 0.272 1.00 0.00 C ATOM 172 NZ LYS A 10 6.726 -5.725 0.228 1.00 0.00 N ATOM 0 H LYS A 10 1.730 -1.097 1.519 1.00 0.00 H new ATOM 0 HA LYS A 10 3.096 -1.793 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.616 -1.876 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.326 -3.570 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.300 -1.833 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.732 -2.874 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.254 -3.984 -1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.994 -3.777 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.014 -5.107 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.662 -5.996 -0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.802 -6.620 0.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.010 -5.877 -0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.351 -5.016 0.662 1.00 0.00 H new ATOM 186 N LEU A 11 0.871 -3.910 0.332 1.00 0.00 N ATOM 187 CA LEU A 11 0.060 -5.076 0.005 1.00 0.00 C ATOM 188 C LEU A 11 -0.907 -4.759 -1.133 1.00 0.00 C ATOM 189 O LEU A 11 -1.205 -5.616 -1.964 1.00 0.00 O ATOM 190 CB LEU A 11 -0.715 -5.547 1.239 1.00 0.00 C ATOM 191 CG LEU A 11 -0.169 -6.815 1.899 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.359 -6.757 3.407 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.848 -8.048 1.321 1.00 0.00 C ATOM 0 H LEU A 11 0.651 -3.482 1.231 1.00 0.00 H new ATOM 0 HA LEU A 11 0.726 -5.875 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.718 -4.744 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.752 -5.722 0.953 1.00 0.00 H new ATOM 0 HG LEU A 11 0.899 -6.880 1.692 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.035 -7.667 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.172 -5.894 3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.421 -6.669 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.449 -8.942 1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.922 -7.989 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.661 -8.097 0.248 1.00 0.00 H new ATOM 205 N PHE A 12 -1.393 -3.521 -1.162 1.00 0.00 N ATOM 206 CA PHE A 12 -2.327 -3.091 -2.198 1.00 0.00 C ATOM 207 C PHE A 12 -1.593 -2.628 -3.457 1.00 0.00 C ATOM 208 O PHE A 12 -2.218 -2.169 -4.413 1.00 0.00 O ATOM 209 CB PHE A 12 -3.217 -1.963 -1.670 1.00 0.00 C ATOM 210 CG PHE A 12 -4.660 -2.104 -2.062 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.386 -3.224 -1.691 1.00 0.00 C ATOM 212 CD2 PHE A 12 -5.290 -1.116 -2.802 1.00 0.00 C ATOM 213 CE1 PHE A 12 -6.714 -3.356 -2.050 1.00 0.00 C ATOM 214 CE2 PHE A 12 -6.617 -1.243 -3.165 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.330 -2.365 -2.788 1.00 0.00 C ATOM 0 H PHE A 12 -1.156 -2.799 -0.481 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.946 -3.948 -2.464 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.145 -1.933 -0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.840 -1.010 -2.040 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.909 -4.003 -1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.737 -0.237 -3.098 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.269 -4.234 -1.754 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.096 -0.466 -3.743 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.368 -2.467 -3.070 1.00 0.00 H new ATOM 225 N SER A 13 -0.267 -2.750 -3.456 1.00 0.00 N ATOM 226 CA SER A 13 0.536 -2.340 -4.602 1.00 0.00 C ATOM 227 C SER A 13 0.126 -3.106 -5.856 1.00 0.00 C ATOM 228 O SER A 13 0.165 -2.569 -6.964 1.00 0.00 O ATOM 229 CB SER A 13 2.022 -2.564 -4.317 1.00 0.00 C ATOM 230 OG SER A 13 2.823 -2.115 -5.396 1.00 0.00 O ATOM 0 H SER A 13 0.271 -3.128 -2.676 1.00 0.00 H new ATOM 0 HA SER A 13 0.362 -1.278 -4.774 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.304 -2.036 -3.406 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.206 -3.624 -4.140 1.00 0.00 H new ATOM 0 HG SER A 13 3.768 -2.268 -5.188 1.00 0.00 H new ATOM 236 N LYS A 14 -0.268 -4.362 -5.674 1.00 0.00 N ATOM 237 CA LYS A 14 -0.686 -5.200 -6.791 1.00 0.00 C ATOM 238 C LYS A 14 -1.903 -4.603 -7.492 1.00 0.00 C ATOM 239 O LYS A 14 -1.948 -4.523 -8.719 1.00 0.00 O ATOM 240 CB LYS A 14 -1.004 -6.616 -6.303 1.00 0.00 C ATOM 241 CG LYS A 14 -0.358 -7.708 -7.141 1.00 0.00 C ATOM 242 CD LYS A 14 0.756 -8.411 -6.383 1.00 0.00 C ATOM 243 CE LYS A 14 1.949 -8.697 -7.282 1.00 0.00 C ATOM 244 NZ LYS A 14 3.241 -8.519 -6.564 1.00 0.00 N ATOM 0 H LYS A 14 -0.306 -4.821 -4.764 1.00 0.00 H new ATOM 0 HA LYS A 14 0.135 -5.247 -7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.672 -6.718 -5.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.085 -6.758 -6.306 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.114 -8.436 -7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.042 -7.275 -8.058 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.072 -7.793 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.380 -9.346 -5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.882 -9.717 -7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.920 -8.033 -8.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.029 -8.723 -7.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.317 -7.539 -6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.281 -9.170 -5.754 1.00 0.00 H new ATOM 258 N ILE A 15 -2.887 -4.186 -6.702 1.00 0.00 N ATOM 259 CA ILE A 15 -4.105 -3.597 -7.244 1.00 0.00 C ATOM 260 C ILE A 15 -3.838 -2.207 -7.813 1.00 0.00 C ATOM 261 O ILE A 15 -4.476 -1.788 -8.779 1.00 0.00 O ATOM 262 CB ILE A 15 -5.201 -3.497 -6.167 1.00 0.00 C ATOM 263 CG1 ILE A 15 -5.358 -4.840 -5.445 1.00 0.00 C ATOM 264 CG2 ILE A 15 -6.518 -3.051 -6.788 1.00 0.00 C ATOM 265 CD1 ILE A 15 -6.142 -5.872 -6.230 1.00 0.00 C ATOM 0 H ILE A 15 -2.864 -4.245 -5.684 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.448 -4.253 -8.044 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.906 -2.748 -5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.369 -5.241 -5.225 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.854 -4.671 -4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.282 -2.985 -6.013 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.388 -2.074 -7.253 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -6.828 -3.774 -7.543 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.209 -6.794 -5.653 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.145 -5.494 -6.428 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.636 -6.072 -7.175 1.00 0.00 H new ATOM 277 N GLN A 16 -2.891 -1.497 -7.208 1.00 0.00 N ATOM 278 CA GLN A 16 -2.540 -0.154 -7.655 1.00 0.00 C ATOM 279 C GLN A 16 -1.779 -0.201 -8.976 1.00 0.00 C ATOM 280 O GLN A 16 -2.294 0.212 -10.015 1.00 0.00 O ATOM 281 CB GLN A 16 -1.699 0.556 -6.593 1.00 0.00 C ATOM 282 CG GLN A 16 -1.363 1.996 -6.946 1.00 0.00 C ATOM 283 CD GLN A 16 -1.904 2.988 -5.935 1.00 0.00 C ATOM 284 OE1 GLN A 16 -3.054 2.890 -5.506 1.00 0.00 O ATOM 285 NE2 GLN A 16 -1.076 3.952 -5.548 1.00 0.00 N ATOM 0 H GLN A 16 -2.353 -1.829 -6.407 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.464 0.403 -7.809 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.236 0.539 -5.645 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.773 0.001 -6.444 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.281 2.106 -7.014 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.769 2.229 -7.930 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.131 3.996 -5.929 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.385 4.648 -4.870 1.00 0.00 H new ATOM 294 N ASN A 17 -0.551 -0.707 -8.928 1.00 0.00 N ATOM 295 CA ASN A 17 0.281 -0.808 -10.122 1.00 0.00 C ATOM 296 C ASN A 17 -0.320 -1.791 -11.122 1.00 0.00 C ATOM 297 O ASN A 17 -0.317 -3.001 -10.897 1.00 0.00 O ATOM 298 CB ASN A 17 1.697 -1.246 -9.746 1.00 0.00 C ATOM 299 CG ASN A 17 2.631 -0.069 -9.540 1.00 0.00 C ATOM 300 OD1 ASN A 17 3.786 -0.096 -9.964 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.133 0.973 -8.884 1.00 0.00 N ATOM 0 H ASN A 17 -0.110 -1.053 -8.076 1.00 0.00 H new ATOM 0 HA ASN A 17 0.325 0.176 -10.589 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.660 -1.841 -8.833 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.096 -1.890 -10.530 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.714 1.794 -8.714 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.169 0.952 -8.550 1.00 0.00 H new ATOM 308 N ASP A 18 -0.834 -1.262 -12.228 1.00 0.00 N ATOM 309 CA ASP A 18 -1.439 -2.092 -13.264 1.00 0.00 C ATOM 310 C ASP A 18 -0.431 -2.415 -14.365 1.00 0.00 C ATOM 311 O ASP A 18 -0.798 -2.562 -15.530 1.00 0.00 O ATOM 312 CB ASP A 18 -2.660 -1.388 -13.861 1.00 0.00 C ATOM 313 CG ASP A 18 -3.932 -2.196 -13.694 1.00 0.00 C ATOM 314 OD1 ASP A 18 -4.224 -3.033 -14.574 1.00 0.00 O ATOM 315 OD2 ASP A 18 -4.637 -1.992 -12.683 1.00 0.00 O ATOM 0 H ASP A 18 -0.844 -0.262 -12.430 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.756 -3.028 -12.805 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.785 -0.416 -13.384 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.487 -1.203 -14.921 1.00 0.00 H new ATOM 320 N LYS A 19 0.840 -2.525 -13.988 1.00 0.00 N ATOM 321 CA LYS A 19 1.896 -2.830 -14.946 1.00 0.00 C ATOM 322 C LYS A 19 1.885 -4.310 -15.314 1.00 0.00 C ATOM 323 O LYS A 19 1.120 -5.095 -14.754 1.00 0.00 O ATOM 324 CB LYS A 19 3.261 -2.445 -14.371 1.00 0.00 C ATOM 325 CG LYS A 19 4.219 -1.878 -15.406 1.00 0.00 C ATOM 326 CD LYS A 19 5.332 -1.075 -14.753 1.00 0.00 C ATOM 327 CE LYS A 19 6.402 -1.981 -14.166 1.00 0.00 C ATOM 328 NZ LYS A 19 7.088 -1.351 -13.004 1.00 0.00 N ATOM 0 H LYS A 19 1.162 -2.408 -13.027 1.00 0.00 H new ATOM 0 HA LYS A 19 1.713 -2.248 -15.849 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.118 -1.710 -13.579 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.714 -3.324 -13.912 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.650 -2.692 -15.989 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.671 -1.243 -16.102 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.782 -0.409 -15.489 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.915 -0.446 -13.967 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.949 -2.922 -13.854 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.137 -2.220 -14.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.810 -2.001 -12.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.542 -0.466 -13.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.392 -1.146 -12.259 1.00 0.00 H new HETATM 342 N NH2 A 20 2.738 -4.689 -16.259 1.00 0.00 N TER 345 NH2 A 20