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+ -120:sc= 0.12 (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 11 SER OG : rot 68:sc= 0.389 USER MOD Single : A 13 SER OG : rot 82:sc= 0.0155 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.0077) USER MOD Single : A 17 ASN : amide:sc=-0.00194 X(o=-0.0019,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 147:sc= -0.36 (180deg=-1.24!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.835 3.545 10.147 1.00 0.00 N ATOM 2 CA ALA A 1 -10.282 4.922 10.229 1.00 0.00 C ATOM 3 C ALA A 1 -10.036 5.496 8.838 1.00 0.00 C ATOM 4 O ALA A 1 -10.306 4.844 7.830 1.00 0.00 O ATOM 5 CB ALA A 1 -8.993 4.926 11.037 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.767 3.517 10.609 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.935 3.270 9.149 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.191 2.883 10.626 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.015 5.553 10.732 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.599 5.941 11.089 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.194 4.563 12.045 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.261 4.277 10.557 1.00 0.00 H new ATOM 13 N LYS A 2 -9.520 6.721 8.792 1.00 0.00 N ATOM 14 CA LYS A 2 -9.237 7.383 7.524 1.00 0.00 C ATOM 15 C LYS A 2 -7.763 7.248 7.154 1.00 0.00 C ATOM 16 O LYS A 2 -7.205 8.102 6.465 1.00 0.00 O ATOM 17 CB LYS A 2 -9.621 8.862 7.601 1.00 0.00 C ATOM 18 CG LYS A 2 -8.901 9.619 8.705 1.00 0.00 C ATOM 19 CD LYS A 2 -8.501 11.015 8.256 1.00 0.00 C ATOM 20 CE LYS A 2 -9.485 12.062 8.751 1.00 0.00 C ATOM 21 NZ LYS A 2 -9.719 13.127 7.736 1.00 0.00 N ATOM 0 H LYS A 2 -9.290 7.274 9.618 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.832 6.898 6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.403 9.336 6.644 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.697 8.942 7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.547 9.689 9.580 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.013 9.065 9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.503 11.247 8.629 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.450 11.048 7.168 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.432 11.582 8.999 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.106 12.512 9.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.396 13.822 8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.820 13.602 7.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.105 12.702 6.869 1.00 0.00 H new ATOM 35 N LYS A 3 -7.137 6.171 7.617 1.00 0.00 N ATOM 36 CA LYS A 3 -5.728 5.925 7.335 1.00 0.00 C ATOM 37 C LYS A 3 -5.519 4.550 6.721 1.00 0.00 C ATOM 38 O LYS A 3 -4.393 4.058 6.665 1.00 0.00 O ATOM 39 CB LYS A 3 -4.896 6.064 8.610 1.00 0.00 C ATOM 40 CG LYS A 3 -5.481 5.326 9.803 1.00 0.00 C ATOM 41 CD LYS A 3 -5.383 3.819 9.628 1.00 0.00 C ATOM 42 CE LYS A 3 -5.143 3.118 10.956 1.00 0.00 C ATOM 43 NZ LYS A 3 -5.935 1.862 11.072 1.00 0.00 N ATOM 0 H LYS A 3 -7.584 5.455 8.189 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.398 6.672 6.613 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.890 5.690 8.420 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.801 7.121 8.858 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.954 5.623 10.710 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.525 5.611 9.933 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.302 3.443 9.178 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.572 3.584 8.939 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.082 2.889 11.059 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.405 3.789 11.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.743 1.414 11.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.949 2.083 10.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.667 1.211 10.307 1.00 0.00 H new ATOM 57 N VAL A 4 -6.593 3.948 6.205 1.00 0.00 N ATOM 58 CA VAL A 4 -6.469 2.656 5.541 1.00 0.00 C ATOM 59 C VAL A 4 -5.445 2.786 4.421 1.00 0.00 C ATOM 60 O VAL A 4 -4.871 1.804 3.951 1.00 0.00 O ATOM 61 CB VAL A 4 -7.814 2.169 4.966 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.366 3.173 3.964 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.658 0.797 4.328 1.00 0.00 C ATOM 0 H VAL A 4 -7.539 4.328 6.234 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.148 1.918 6.276 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.527 2.083 5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.315 2.810 3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.521 4.132 4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.657 3.297 3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.618 0.470 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.928 0.852 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.316 0.084 5.078 1.00 0.00 H new ATOM 73 N PHE A 5 -5.214 4.039 4.034 1.00 0.00 N ATOM 74 CA PHE A 5 -4.252 4.396 3.009 1.00 0.00 C ATOM 75 C PHE A 5 -2.967 3.601 3.169 1.00 0.00 C ATOM 76 O PHE A 5 -2.293 3.274 2.193 1.00 0.00 O ATOM 77 CB PHE A 5 -3.957 5.892 3.120 1.00 0.00 C ATOM 78 CG PHE A 5 -3.291 6.472 1.905 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.948 6.242 1.657 1.00 0.00 C ATOM 80 CD2 PHE A 5 -4.010 7.249 1.010 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.333 6.775 0.540 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.401 7.785 -0.108 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.061 7.548 -0.343 1.00 0.00 C ATOM 0 H PHE A 5 -5.700 4.842 4.433 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.668 4.164 2.029 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.891 6.424 3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.321 6.064 3.988 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.374 5.639 2.345 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.058 7.437 1.189 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.285 6.587 0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.972 8.389 -0.798 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.583 7.967 -1.216 1.00 0.00 H new ATOM 93 N LYS A 6 -2.646 3.292 4.413 1.00 0.00 N ATOM 94 CA LYS A 6 -1.450 2.526 4.731 1.00 0.00 C ATOM 95 C LYS A 6 -1.499 1.172 4.040 1.00 0.00 C ATOM 96 O LYS A 6 -0.527 0.746 3.417 1.00 0.00 O ATOM 97 CB LYS A 6 -1.314 2.345 6.245 1.00 0.00 C ATOM 98 CG LYS A 6 0.086 2.623 6.768 1.00 0.00 C ATOM 99 CD LYS A 6 1.117 1.722 6.109 1.00 0.00 C ATOM 100 CE LYS A 6 1.788 2.412 4.932 1.00 0.00 C ATOM 101 NZ LYS A 6 3.167 1.900 4.700 1.00 0.00 N ATOM 0 H LYS A 6 -3.200 3.561 5.226 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.580 3.075 4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.019 3.009 6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.595 1.325 6.507 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.343 3.666 6.585 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.108 2.474 7.848 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.871 1.434 6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.636 0.805 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.189 2.262 4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.825 3.486 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.590 2.396 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.746 2.066 5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.130 0.880 4.501 1.00 0.00 H new ATOM 115 N ARG A 7 -2.648 0.509 4.133 1.00 0.00 N ATOM 116 CA ARG A 7 -2.824 -0.784 3.491 1.00 0.00 C ATOM 117 C ARG A 7 -2.620 -0.639 1.990 1.00 0.00 C ATOM 118 O ARG A 7 -1.923 -1.438 1.364 1.00 0.00 O ATOM 119 CB ARG A 7 -4.216 -1.346 3.781 1.00 0.00 C ATOM 120 CG ARG A 7 -4.197 -2.749 4.363 1.00 0.00 C ATOM 121 CD ARG A 7 -3.551 -2.773 5.739 1.00 0.00 C ATOM 122 NE ARG A 7 -3.605 -4.101 6.347 1.00 0.00 N ATOM 123 CZ ARG A 7 -2.811 -5.109 5.996 1.00 0.00 C ATOM 124 NH1 ARG A 7 -1.902 -4.947 5.042 1.00 0.00 N ATOM 125 NH2 ARG A 7 -2.925 -6.284 6.601 1.00 0.00 N ATOM 0 H ARG A 7 -3.464 0.845 4.644 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.086 -1.479 3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.730 -0.681 4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.795 -1.353 2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.216 -3.129 4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.653 -3.415 3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.512 -2.454 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.054 -2.056 6.388 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.292 -4.264 7.083 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.809 -4.046 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.296 -5.724 4.778 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.621 -6.414 7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.316 -7.057 6.332 1.00 0.00 H new ATOM 139 N LEU A 8 -3.217 0.407 1.424 1.00 0.00 N ATOM 140 CA LEU A 8 -3.082 0.677 0.002 1.00 0.00 C ATOM 141 C LEU A 8 -1.627 0.971 -0.322 1.00 0.00 C ATOM 142 O LEU A 8 -1.073 0.442 -1.286 1.00 0.00 O ATOM 143 CB LEU A 8 -3.959 1.860 -0.412 1.00 0.00 C ATOM 144 CG LEU A 8 -5.395 1.496 -0.805 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.393 2.172 0.122 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.667 1.880 -2.253 1.00 0.00 C ATOM 0 H LEU A 8 -3.796 1.077 1.929 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.410 -0.201 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.993 2.573 0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.486 2.367 -1.253 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.513 0.417 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.406 1.901 -0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.215 1.847 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.274 3.254 0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.691 1.614 -2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.528 2.954 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.976 1.347 -2.907 1.00 0.00 H new ATOM 158 N GLU A 9 -1.003 1.805 0.507 1.00 0.00 N ATOM 159 CA GLU A 9 0.397 2.146 0.318 1.00 0.00 C ATOM 160 C GLU A 9 1.260 0.902 0.486 1.00 0.00 C ATOM 161 O GLU A 9 2.331 0.790 -0.111 1.00 0.00 O ATOM 162 CB GLU A 9 0.825 3.230 1.311 1.00 0.00 C ATOM 163 CG GLU A 9 1.386 4.476 0.645 1.00 0.00 C ATOM 164 CD GLU A 9 1.739 5.561 1.644 1.00 0.00 C ATOM 165 OE1 GLU A 9 0.812 6.121 2.265 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.944 5.849 1.806 1.00 0.00 O ATOM 0 H GLU A 9 -1.445 2.252 1.310 1.00 0.00 H new ATOM 0 HA GLU A 9 0.530 2.536 -0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.032 3.510 1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.577 2.818 1.985 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.275 4.209 0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.656 4.864 -0.065 1.00 0.00 H new ATOM 173 N LYS A 10 0.778 -0.042 1.294 1.00 0.00 N ATOM 174 CA LYS A 10 1.499 -1.285 1.524 1.00 0.00 C ATOM 175 C LYS A 10 1.470 -2.144 0.267 1.00 0.00 C ATOM 176 O LYS A 10 2.441 -2.827 -0.057 1.00 0.00 O ATOM 177 CB LYS A 10 0.885 -2.051 2.697 1.00 0.00 C ATOM 178 CG LYS A 10 1.775 -3.165 3.228 1.00 0.00 C ATOM 179 CD LYS A 10 1.995 -3.042 4.728 1.00 0.00 C ATOM 180 CE LYS A 10 1.119 -4.013 5.504 1.00 0.00 C ATOM 181 NZ LYS A 10 1.910 -5.135 6.081 1.00 0.00 N ATOM 0 H LYS A 10 -0.106 0.034 1.797 1.00 0.00 H new ATOM 0 HA LYS A 10 2.534 -1.047 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.671 -1.351 3.505 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.068 -2.477 2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.322 -4.131 3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.737 -3.138 2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.043 -3.232 4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.778 -2.022 5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.608 -3.480 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.349 -4.413 4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.277 -5.774 6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.378 -5.660 5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.629 -4.755 6.730 1.00 0.00 H new ATOM 195 N SER A 11 0.345 -2.095 -0.442 1.00 0.00 N ATOM 196 CA SER A 11 0.180 -2.858 -1.671 1.00 0.00 C ATOM 197 C SER A 11 1.056 -2.288 -2.780 1.00 0.00 C ATOM 198 O SER A 11 1.681 -3.034 -3.535 1.00 0.00 O ATOM 199 CB SER A 11 -1.286 -2.852 -2.107 1.00 0.00 C ATOM 200 OG SER A 11 -2.140 -3.210 -1.034 1.00 0.00 O ATOM 0 H SER A 11 -0.466 -1.533 -0.184 1.00 0.00 H new ATOM 0 HA SER A 11 0.488 -3.886 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.555 -1.862 -2.475 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.425 -3.548 -2.934 1.00 0.00 H new ATOM 0 HG SER A 11 -2.129 -2.502 -0.357 1.00 0.00 H new ATOM 206 N PHE A 12 1.099 -0.961 -2.875 1.00 0.00 N ATOM 207 CA PHE A 12 1.903 -0.298 -3.894 1.00 0.00 C ATOM 208 C PHE A 12 3.382 -0.615 -3.707 1.00 0.00 C ATOM 209 O PHE A 12 4.087 -0.923 -4.668 1.00 0.00 O ATOM 210 CB PHE A 12 1.682 1.215 -3.848 1.00 0.00 C ATOM 211 CG PHE A 12 2.340 1.953 -4.979 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.054 1.628 -6.295 1.00 0.00 C ATOM 213 CD2 PHE A 12 3.246 2.971 -4.725 1.00 0.00 C ATOM 214 CE1 PHE A 12 2.658 2.304 -7.338 1.00 0.00 C ATOM 215 CE2 PHE A 12 3.854 3.651 -5.764 1.00 0.00 C ATOM 216 CZ PHE A 12 3.559 3.317 -7.071 1.00 0.00 C ATOM 0 H PHE A 12 0.588 -0.327 -2.260 1.00 0.00 H new ATOM 0 HA PHE A 12 1.589 -0.671 -4.869 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.611 1.418 -3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.063 1.601 -2.903 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.351 0.837 -6.508 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.479 3.236 -3.704 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.426 2.041 -8.360 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.559 4.442 -5.554 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.032 3.847 -7.884 1.00 0.00 H new ATOM 226 N SER A 13 3.845 -0.543 -2.463 1.00 0.00 N ATOM 227 CA SER A 13 5.240 -0.829 -2.151 1.00 0.00 C ATOM 228 C SER A 13 5.604 -2.248 -2.573 1.00 0.00 C ATOM 229 O SER A 13 6.745 -2.523 -2.944 1.00 0.00 O ATOM 230 CB SER A 13 5.499 -0.647 -0.655 1.00 0.00 C ATOM 231 OG SER A 13 5.553 0.727 -0.310 1.00 0.00 O ATOM 0 H SER A 13 3.275 -0.289 -1.656 1.00 0.00 H new ATOM 0 HA SER A 13 5.864 -0.129 -2.706 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.711 -1.138 -0.084 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.438 -1.130 -0.384 1.00 0.00 H new ATOM 0 HG SER A 13 4.642 1.074 -0.205 1.00 0.00 H new ATOM 237 N LYS A 14 4.624 -3.143 -2.520 1.00 0.00 N ATOM 238 CA LYS A 14 4.838 -4.532 -2.902 1.00 0.00 C ATOM 239 C LYS A 14 5.081 -4.641 -4.404 1.00 0.00 C ATOM 240 O LYS A 14 5.874 -5.466 -4.857 1.00 0.00 O ATOM 241 CB LYS A 14 3.633 -5.386 -2.500 1.00 0.00 C ATOM 242 CG LYS A 14 4.007 -6.635 -1.718 1.00 0.00 C ATOM 243 CD LYS A 14 3.025 -6.902 -0.588 1.00 0.00 C ATOM 244 CE LYS A 14 2.897 -8.389 -0.299 1.00 0.00 C ATOM 245 NZ LYS A 14 1.508 -8.764 0.082 1.00 0.00 N ATOM 0 H LYS A 14 3.674 -2.931 -2.216 1.00 0.00 H new ATOM 0 HA LYS A 14 5.720 -4.901 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.954 -4.781 -1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.090 -5.679 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.031 -7.493 -2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.011 -6.522 -1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.355 -6.383 0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.048 -6.496 -0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.198 -8.957 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.580 -8.662 0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.464 -9.786 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.230 -8.242 0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.859 -8.527 -0.695 1.00 0.00 H new ATOM 259 N ILE A 15 4.394 -3.799 -5.170 1.00 0.00 N ATOM 260 CA ILE A 15 4.536 -3.797 -6.619 1.00 0.00 C ATOM 261 C ILE A 15 5.875 -3.198 -7.038 1.00 0.00 C ATOM 262 O ILE A 15 6.438 -3.572 -8.067 1.00 0.00 O ATOM 263 CB ILE A 15 3.399 -3.003 -7.288 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.042 -3.452 -6.734 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.454 -3.165 -8.801 1.00 0.00 C ATOM 266 CD1 ILE A 15 1.541 -4.757 -7.317 1.00 0.00 C ATOM 0 H ILE A 15 3.734 -3.110 -4.810 1.00 0.00 H new ATOM 0 HA ILE A 15 4.488 -4.836 -6.947 1.00 0.00 H new ATOM 0 HB ILE A 15 3.527 -1.945 -7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.119 -3.555 -5.652 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.306 -2.672 -6.928 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.643 -2.597 -9.257 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.410 -2.795 -9.172 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.348 -4.219 -9.058 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.576 -5.006 -6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.430 -4.654 -8.396 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.256 -5.551 -7.100 1.00 0.00 H new ATOM 278 N GLN A 16 6.380 -2.267 -6.234 1.00 0.00 N ATOM 279 CA GLN A 16 7.653 -1.618 -6.522 1.00 0.00 C ATOM 280 C GLN A 16 8.784 -2.641 -6.579 1.00 0.00 C ATOM 281 O GLN A 16 9.734 -2.488 -7.347 1.00 0.00 O ATOM 282 CB GLN A 16 7.959 -0.558 -5.461 1.00 0.00 C ATOM 283 CG GLN A 16 7.580 0.852 -5.883 1.00 0.00 C ATOM 284 CD GLN A 16 8.179 1.912 -4.980 1.00 0.00 C ATOM 285 OE1 GLN A 16 7.469 2.765 -4.447 1.00 0.00 O ATOM 286 NE2 GLN A 16 9.495 1.864 -4.803 1.00 0.00 N ATOM 0 H GLN A 16 5.927 -1.946 -5.379 1.00 0.00 H new ATOM 0 HA GLN A 16 7.576 -1.135 -7.496 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.426 -0.809 -4.544 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.024 -0.585 -5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.912 1.022 -6.907 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.494 0.949 -5.880 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.046 1.140 -5.264 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.955 2.551 -4.206 1.00 0.00 H new ATOM 295 N ASN A 17 8.675 -3.684 -5.762 1.00 0.00 N ATOM 296 CA ASN A 17 9.688 -4.733 -5.721 1.00 0.00 C ATOM 297 C ASN A 17 9.560 -5.661 -6.924 1.00 0.00 C ATOM 298 O ASN A 17 10.561 -6.124 -7.472 1.00 0.00 O ATOM 299 CB ASN A 17 9.565 -5.538 -4.426 1.00 0.00 C ATOM 300 CG ASN A 17 10.862 -6.225 -4.047 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.618 -5.732 -3.210 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.127 -7.371 -4.664 1.00 0.00 N ATOM 0 H ASN A 17 7.896 -3.825 -5.119 1.00 0.00 H new ATOM 0 HA ASN A 17 10.669 -4.258 -5.755 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.258 -4.875 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.780 -6.286 -4.540 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.986 -7.879 -4.450 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.472 -7.743 -5.351 1.00 0.00 H new ATOM 309 N ASP A 18 8.324 -5.929 -7.331 1.00 0.00 N ATOM 310 CA ASP A 18 8.066 -6.802 -8.470 1.00 0.00 C ATOM 311 C ASP A 18 8.559 -6.166 -9.765 1.00 0.00 C ATOM 312 O ASP A 18 9.348 -6.761 -10.499 1.00 0.00 O ATOM 313 CB ASP A 18 6.571 -7.110 -8.575 1.00 0.00 C ATOM 314 CG ASP A 18 6.186 -8.370 -7.824 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.325 -9.470 -8.400 1.00 0.00 O ATOM 316 OD2 ASP A 18 5.745 -8.257 -6.661 1.00 0.00 O ATOM 0 H ASP A 18 7.485 -5.554 -6.889 1.00 0.00 H new ATOM 0 HA ASP A 18 8.611 -7.733 -8.314 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.001 -6.268 -8.183 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.298 -7.218 -9.625 1.00 0.00 H new ATOM 321 N LYS A 19 8.087 -4.955 -10.040 1.00 0.00 N ATOM 322 CA LYS A 19 8.479 -4.237 -11.248 1.00 0.00 C ATOM 323 C LYS A 19 9.642 -3.290 -10.965 1.00 0.00 C ATOM 324 O LYS A 19 9.636 -2.135 -11.393 1.00 0.00 O ATOM 325 CB LYS A 19 7.290 -3.455 -11.810 1.00 0.00 C ATOM 326 CG LYS A 19 7.215 -3.470 -13.328 1.00 0.00 C ATOM 327 CD LYS A 19 5.955 -2.784 -13.831 1.00 0.00 C ATOM 328 CE LYS A 19 6.237 -1.360 -14.282 1.00 0.00 C ATOM 329 NZ LYS A 19 7.334 -1.302 -15.287 1.00 0.00 N ATOM 0 H LYS A 19 7.432 -4.450 -9.443 1.00 0.00 H new ATOM 0 HA LYS A 19 8.804 -4.969 -11.988 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.368 -3.871 -11.405 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.351 -2.422 -11.468 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.092 -2.971 -13.741 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.237 -4.500 -13.684 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.536 -3.353 -14.661 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.205 -2.774 -13.040 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.331 -0.928 -14.708 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.504 -0.752 -13.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.153 -0.525 -15.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.240 -1.139 -14.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.376 -2.202 -15.807 1.00 0.00 H new HETATM 343 N NH2 A 20 10.641 -3.782 -10.241 1.00 0.00 N TER 346 NH2 A 20