USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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+ 137:sc= 0.0116 (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 180:sc= 0 USER MOD Single : A 13 SER OG : rot 38:sc= 1.12 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.605 4.802 10.395 1.00 0.00 N ATOM 2 CA ALA A 1 -10.401 5.665 10.281 1.00 0.00 C ATOM 3 C ALA A 1 -10.123 6.029 8.827 1.00 0.00 C ATOM 4 O ALA A 1 -10.309 5.211 7.926 1.00 0.00 O ATOM 5 CB ALA A 1 -9.194 4.969 10.892 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.419 4.034 11.071 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.409 5.370 10.730 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.831 4.397 9.464 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.592 6.587 10.830 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.319 5.612 10.802 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.387 4.764 11.945 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.011 4.031 10.368 1.00 0.00 H new ATOM 13 N LYS A 2 -9.676 7.261 8.606 1.00 0.00 N ATOM 14 CA LYS A 2 -9.371 7.734 7.261 1.00 0.00 C ATOM 15 C LYS A 2 -7.884 7.583 6.957 1.00 0.00 C ATOM 16 O LYS A 2 -7.258 8.485 6.400 1.00 0.00 O ATOM 17 CB LYS A 2 -9.791 9.197 7.105 1.00 0.00 C ATOM 18 CG LYS A 2 -9.171 10.122 8.141 1.00 0.00 C ATOM 19 CD LYS A 2 -10.232 10.879 8.925 1.00 0.00 C ATOM 20 CE LYS A 2 -9.885 10.955 10.403 1.00 0.00 C ATOM 21 NZ LYS A 2 -10.224 12.282 10.986 1.00 0.00 N ATOM 0 H LYS A 2 -9.517 7.950 9.341 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.932 7.126 6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.513 9.542 6.109 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.877 9.264 7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.557 9.540 8.828 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.509 10.832 7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.334 11.887 8.522 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.197 10.387 8.802 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.421 10.174 10.942 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.821 10.761 10.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.972 12.293 11.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.693 13.025 10.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.244 12.456 10.882 1.00 0.00 H new ATOM 35 N LYS A 3 -7.325 6.437 7.328 1.00 0.00 N ATOM 36 CA LYS A 3 -5.910 6.165 7.097 1.00 0.00 C ATOM 37 C LYS A 3 -5.693 4.737 6.622 1.00 0.00 C ATOM 38 O LYS A 3 -4.569 4.237 6.648 1.00 0.00 O ATOM 39 CB LYS A 3 -5.100 6.430 8.367 1.00 0.00 C ATOM 40 CG LYS A 3 -3.836 7.238 8.125 1.00 0.00 C ATOM 41 CD LYS A 3 -2.729 6.845 9.090 1.00 0.00 C ATOM 42 CE LYS A 3 -1.368 6.841 8.410 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.367 7.642 9.167 1.00 0.00 N ATOM 0 H LYS A 3 -7.830 5.681 7.790 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.565 6.838 6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.728 6.959 9.084 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.830 5.477 8.821 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.497 7.087 7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.055 8.300 8.235 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.714 7.539 9.930 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.935 5.855 9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.014 5.815 8.313 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.465 7.241 7.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.547 7.614 8.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.693 8.627 9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.255 7.245 10.122 1.00 0.00 H new ATOM 57 N VAL A 4 -6.755 4.095 6.132 1.00 0.00 N ATOM 58 CA VAL A 4 -6.623 2.745 5.596 1.00 0.00 C ATOM 59 C VAL A 4 -5.557 2.760 4.511 1.00 0.00 C ATOM 60 O VAL A 4 -4.971 1.735 4.164 1.00 0.00 O ATOM 61 CB VAL A 4 -7.949 2.221 5.013 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.841 0.741 4.684 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.094 2.478 5.981 1.00 0.00 C ATOM 0 H VAL A 4 -7.698 4.482 6.096 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.342 2.076 6.410 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.157 2.759 4.088 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.788 0.390 4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.049 0.588 3.951 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.609 0.183 5.591 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.023 2.102 5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.895 1.968 6.923 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.185 3.549 6.161 1.00 0.00 H new ATOM 73 N PHE A 5 -5.299 3.968 4.013 1.00 0.00 N ATOM 74 CA PHE A 5 -4.293 4.218 2.999 1.00 0.00 C ATOM 75 C PHE A 5 -3.023 3.436 3.291 1.00 0.00 C ATOM 76 O PHE A 5 -2.308 3.019 2.383 1.00 0.00 O ATOM 77 CB PHE A 5 -3.988 5.715 2.973 1.00 0.00 C ATOM 78 CG PHE A 5 -3.267 6.166 1.735 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.696 5.761 0.481 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.160 6.995 1.825 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.035 6.175 -0.660 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.495 7.412 0.688 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.933 7.001 -0.557 1.00 0.00 C ATOM 0 H PHE A 5 -5.794 4.809 4.311 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.672 3.893 2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.923 6.268 3.059 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.386 5.969 3.845 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.557 5.114 0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.813 7.319 2.795 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.380 5.853 -1.631 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.634 8.058 0.772 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.415 7.325 -1.447 1.00 0.00 H new ATOM 93 N LYS A 6 -2.764 3.240 4.573 1.00 0.00 N ATOM 94 CA LYS A 6 -1.590 2.501 5.016 1.00 0.00 C ATOM 95 C LYS A 6 -1.613 1.091 4.443 1.00 0.00 C ATOM 96 O LYS A 6 -0.614 0.614 3.905 1.00 0.00 O ATOM 97 CB LYS A 6 -1.532 2.453 6.545 1.00 0.00 C ATOM 98 CG LYS A 6 -0.252 3.034 7.123 1.00 0.00 C ATOM 99 CD LYS A 6 -0.266 3.012 8.643 1.00 0.00 C ATOM 100 CE LYS A 6 1.121 2.761 9.211 1.00 0.00 C ATOM 101 NZ LYS A 6 1.080 1.881 10.411 1.00 0.00 N ATOM 0 H LYS A 6 -3.354 3.584 5.331 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.699 3.013 4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.384 2.999 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.632 1.418 6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.604 2.466 6.758 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.127 4.059 6.774 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.647 3.962 9.018 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.948 2.236 8.990 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.749 2.303 8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.583 3.713 9.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.046 1.735 10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.502 2.329 11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.663 0.963 10.155 1.00 0.00 H new ATOM 115 N ARG A 7 -2.765 0.434 4.542 1.00 0.00 N ATOM 116 CA ARG A 7 -2.909 -0.912 4.008 1.00 0.00 C ATOM 117 C ARG A 7 -2.686 -0.892 2.504 1.00 0.00 C ATOM 118 O ARG A 7 -1.996 -1.751 1.954 1.00 0.00 O ATOM 119 CB ARG A 7 -4.293 -1.476 4.327 1.00 0.00 C ATOM 120 CG ARG A 7 -4.340 -2.281 5.616 1.00 0.00 C ATOM 121 CD ARG A 7 -4.498 -1.380 6.829 1.00 0.00 C ATOM 122 NE ARG A 7 -3.955 -1.991 8.040 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.661 -1.310 9.146 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.860 0.001 9.199 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.169 -1.942 10.202 1.00 0.00 N ATOM 0 H ARG A 7 -3.604 0.810 4.983 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.163 -1.555 4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.004 -0.653 4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.617 -2.109 3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.169 -2.987 5.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.426 -2.868 5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.994 -0.432 6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.554 -1.155 6.979 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.792 -2.998 8.038 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.240 0.492 8.390 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.633 0.517 10.049 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.016 -2.950 10.167 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.944 -1.421 11.049 1.00 0.00 H new ATOM 139 N LEU A 8 -3.255 0.114 1.847 1.00 0.00 N ATOM 140 CA LEU A 8 -3.095 0.265 0.411 1.00 0.00 C ATOM 141 C LEU A 8 -1.634 0.540 0.093 1.00 0.00 C ATOM 142 O LEU A 8 -1.077 -0.014 -0.855 1.00 0.00 O ATOM 143 CB LEU A 8 -3.977 1.401 -0.114 1.00 0.00 C ATOM 144 CG LEU A 8 -5.062 0.973 -1.105 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.345 1.754 -0.866 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.578 1.162 -2.535 1.00 0.00 C ATOM 0 H LEU A 8 -3.829 0.833 2.288 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.404 -0.657 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.454 1.892 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.340 2.143 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.274 -0.085 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.104 1.435 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.700 1.568 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.152 2.819 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.361 0.853 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.339 2.212 -2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.687 0.556 -2.701 1.00 0.00 H new ATOM 158 N GLU A 9 -1.011 1.387 0.909 1.00 0.00 N ATOM 159 CA GLU A 9 0.393 1.717 0.729 1.00 0.00 C ATOM 160 C GLU A 9 1.248 0.464 0.880 1.00 0.00 C ATOM 161 O GLU A 9 2.323 0.359 0.289 1.00 0.00 O ATOM 162 CB GLU A 9 0.827 2.780 1.740 1.00 0.00 C ATOM 163 CG GLU A 9 0.905 4.180 1.153 1.00 0.00 C ATOM 164 CD GLU A 9 2.321 4.580 0.787 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.076 3.711 0.301 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.675 5.761 0.987 1.00 0.00 O ATOM 0 H GLU A 9 -1.458 1.854 1.698 1.00 0.00 H new ATOM 0 HA GLU A 9 0.531 2.119 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.126 2.783 2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.803 2.509 2.144 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.275 4.233 0.265 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.504 4.894 1.872 1.00 0.00 H new ATOM 173 N LYS A 10 0.758 -0.492 1.670 1.00 0.00 N ATOM 174 CA LYS A 10 1.477 -1.740 1.883 1.00 0.00 C ATOM 175 C LYS A 10 1.497 -2.561 0.600 1.00 0.00 C ATOM 176 O LYS A 10 2.518 -3.149 0.241 1.00 0.00 O ATOM 177 CB LYS A 10 0.827 -2.545 3.010 1.00 0.00 C ATOM 178 CG LYS A 10 1.677 -3.709 3.495 1.00 0.00 C ATOM 179 CD LYS A 10 0.875 -4.658 4.371 1.00 0.00 C ATOM 180 CE LYS A 10 0.404 -5.874 3.589 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.969 -6.292 3.986 1.00 0.00 N ATOM 0 H LYS A 10 -0.129 -0.423 2.169 1.00 0.00 H new ATOM 0 HA LYS A 10 2.502 -1.505 2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.623 -1.880 3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.134 -2.927 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.075 -4.252 2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.531 -3.329 4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.486 -4.981 5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.013 -4.133 4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.421 -5.649 2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.096 -6.700 3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.253 -7.124 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.980 -6.532 4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.634 -5.513 3.808 1.00 0.00 H new ATOM 195 N SER A 11 0.361 -2.590 -0.091 1.00 0.00 N ATOM 196 CA SER A 11 0.245 -3.330 -1.341 1.00 0.00 C ATOM 197 C SER A 11 1.050 -2.654 -2.445 1.00 0.00 C ATOM 198 O SER A 11 1.674 -3.321 -3.270 1.00 0.00 O ATOM 199 CB SER A 11 -1.222 -3.444 -1.757 1.00 0.00 C ATOM 200 OG SER A 11 -1.802 -4.638 -1.262 1.00 0.00 O ATOM 0 H SER A 11 -0.492 -2.109 0.195 1.00 0.00 H new ATOM 0 HA SER A 11 0.647 -4.331 -1.183 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.777 -2.584 -1.382 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.297 -3.423 -2.844 1.00 0.00 H new ATOM 0 HG SER A 11 -2.740 -4.686 -1.540 1.00 0.00 H new ATOM 206 N PHE A 12 1.030 -1.323 -2.455 1.00 0.00 N ATOM 207 CA PHE A 12 1.760 -0.557 -3.459 1.00 0.00 C ATOM 208 C PHE A 12 3.257 -0.836 -3.376 1.00 0.00 C ATOM 209 O PHE A 12 3.919 -1.028 -4.396 1.00 0.00 O ATOM 210 CB PHE A 12 1.497 0.939 -3.281 1.00 0.00 C ATOM 211 CG PHE A 12 1.373 1.686 -4.578 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.499 1.994 -5.325 1.00 0.00 C ATOM 213 CD2 PHE A 12 0.131 2.079 -5.051 1.00 0.00 C ATOM 214 CE1 PHE A 12 2.388 2.680 -6.519 1.00 0.00 C ATOM 215 CE2 PHE A 12 0.015 2.765 -6.244 1.00 0.00 C ATOM 216 CZ PHE A 12 1.145 3.066 -6.980 1.00 0.00 C ATOM 0 H PHE A 12 0.517 -0.755 -1.781 1.00 0.00 H new ATOM 0 HA PHE A 12 1.406 -0.866 -4.442 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.581 1.072 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.307 1.375 -2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.474 1.694 -4.970 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.756 1.846 -4.480 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.273 2.914 -7.092 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.959 3.066 -6.602 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.056 3.602 -7.913 1.00 0.00 H new ATOM 226 N SER A 13 3.784 -0.859 -2.156 1.00 0.00 N ATOM 227 CA SER A 13 5.204 -1.117 -1.942 1.00 0.00 C ATOM 228 C SER A 13 5.607 -2.461 -2.538 1.00 0.00 C ATOM 229 O SER A 13 6.744 -2.641 -2.976 1.00 0.00 O ATOM 230 CB SER A 13 5.529 -1.090 -0.447 1.00 0.00 C ATOM 231 OG SER A 13 4.440 -1.570 0.321 1.00 0.00 O ATOM 0 H SER A 13 3.250 -0.702 -1.301 1.00 0.00 H new ATOM 0 HA SER A 13 5.771 -0.333 -2.444 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.412 -1.699 -0.253 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.772 -0.072 -0.143 1.00 0.00 H new ATOM 0 HG SER A 13 4.017 -2.321 -0.145 1.00 0.00 H new ATOM 237 N LYS A 14 4.668 -3.401 -2.555 1.00 0.00 N ATOM 238 CA LYS A 14 4.924 -4.728 -3.101 1.00 0.00 C ATOM 239 C LYS A 14 5.074 -4.667 -4.617 1.00 0.00 C ATOM 240 O LYS A 14 5.814 -5.453 -5.210 1.00 0.00 O ATOM 241 CB LYS A 14 3.792 -5.685 -2.725 1.00 0.00 C ATOM 242 CG LYS A 14 4.064 -6.484 -1.460 1.00 0.00 C ATOM 243 CD LYS A 14 3.208 -7.738 -1.397 1.00 0.00 C ATOM 244 CE LYS A 14 3.659 -8.666 -0.281 1.00 0.00 C ATOM 245 NZ LYS A 14 3.315 -10.087 -0.566 1.00 0.00 N ATOM 0 H LYS A 14 3.722 -3.268 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 14 5.856 -5.098 -2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.873 -5.113 -2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.622 -6.375 -3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.118 -6.760 -1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.866 -5.863 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.165 -7.460 -1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.259 -8.263 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.737 -8.574 -0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.193 -8.361 0.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.640 -10.687 0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.284 -10.181 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.780 -10.387 -1.446 1.00 0.00 H new ATOM 259 N ILE A 15 4.367 -3.728 -5.239 1.00 0.00 N ATOM 260 CA ILE A 15 4.422 -3.564 -6.686 1.00 0.00 C ATOM 261 C ILE A 15 5.696 -2.840 -7.108 1.00 0.00 C ATOM 262 O ILE A 15 6.220 -3.069 -8.198 1.00 0.00 O ATOM 263 CB ILE A 15 3.203 -2.781 -7.210 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.911 -3.362 -6.634 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.172 -2.806 -8.730 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.671 -2.586 -7.026 1.00 0.00 C ATOM 0 H ILE A 15 3.750 -3.070 -4.763 1.00 0.00 H new ATOM 0 HA ILE A 15 4.415 -4.565 -7.118 1.00 0.00 H new ATOM 0 HB ILE A 15 3.288 -1.744 -6.886 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.805 -4.394 -6.969 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.986 -3.386 -5.547 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.305 -2.249 -9.085 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.082 -2.350 -9.120 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.107 -3.838 -9.076 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.207 -3.055 -6.582 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.755 -1.560 -6.667 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.571 -2.584 -8.111 1.00 0.00 H new ATOM 278 N GLN A 16 6.190 -1.965 -6.237 1.00 0.00 N ATOM 279 CA GLN A 16 7.404 -1.208 -6.519 1.00 0.00 C ATOM 280 C GLN A 16 8.598 -2.140 -6.698 1.00 0.00 C ATOM 281 O GLN A 16 9.516 -1.849 -7.465 1.00 0.00 O ATOM 282 CB GLN A 16 7.684 -0.214 -5.390 1.00 0.00 C ATOM 283 CG GLN A 16 6.621 0.863 -5.250 1.00 0.00 C ATOM 284 CD GLN A 16 6.867 1.774 -4.063 1.00 0.00 C ATOM 285 OE1 GLN A 16 7.560 1.404 -3.115 1.00 0.00 O ATOM 286 NE2 GLN A 16 6.299 2.973 -4.110 1.00 0.00 N ATOM 0 H GLN A 16 5.768 -1.763 -5.331 1.00 0.00 H new ATOM 0 HA GLN A 16 7.252 -0.659 -7.448 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.764 -0.759 -4.449 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.649 0.261 -5.566 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.592 1.460 -6.162 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.643 0.392 -5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.732 3.238 -4.916 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.429 3.630 -3.340 1.00 0.00 H new ATOM 295 N ASN A 17 8.578 -3.261 -5.985 1.00 0.00 N ATOM 296 CA ASN A 17 9.659 -4.237 -6.065 1.00 0.00 C ATOM 297 C ASN A 17 9.629 -4.976 -7.399 1.00 0.00 C ATOM 298 O ASN A 17 10.672 -5.335 -7.945 1.00 0.00 O ATOM 299 CB ASN A 17 9.557 -5.238 -4.913 1.00 0.00 C ATOM 300 CG ASN A 17 10.916 -5.646 -4.379 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.364 -6.774 -4.585 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.581 -4.728 -3.688 1.00 0.00 N ATOM 0 H ASN A 17 7.826 -3.516 -5.345 1.00 0.00 H new ATOM 0 HA ASN A 17 10.605 -3.700 -5.989 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.969 -4.800 -4.106 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.022 -6.125 -5.252 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.501 -4.946 -3.304 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.172 -3.805 -3.541 1.00 0.00 H new ATOM 309 N ASP A 18 8.426 -5.199 -7.919 1.00 0.00 N ATOM 310 CA ASP A 18 8.259 -5.896 -9.189 1.00 0.00 C ATOM 311 C ASP A 18 8.734 -5.029 -10.351 1.00 0.00 C ATOM 312 O ASP A 18 8.068 -4.067 -10.733 1.00 0.00 O ATOM 313 CB ASP A 18 6.794 -6.286 -9.392 1.00 0.00 C ATOM 314 CG ASP A 18 6.641 -7.684 -9.957 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.669 -7.830 -11.198 1.00 0.00 O ATOM 316 OD2 ASP A 18 6.493 -8.634 -9.160 1.00 0.00 O ATOM 0 H ASP A 18 7.553 -4.907 -7.480 1.00 0.00 H new ATOM 0 HA ASP A 18 8.867 -6.800 -9.162 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.269 -6.223 -8.439 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.321 -5.571 -10.065 1.00 0.00 H new ATOM 321 N LYS A 19 9.889 -5.377 -10.909 1.00 0.00 N ATOM 322 CA LYS A 19 10.452 -4.631 -12.028 1.00 0.00 C ATOM 323 C LYS A 19 9.903 -5.143 -13.355 1.00 0.00 C ATOM 324 O LYS A 19 9.844 -6.350 -13.591 1.00 0.00 O ATOM 325 CB LYS A 19 11.978 -4.734 -12.020 1.00 0.00 C ATOM 326 CG LYS A 19 12.658 -3.628 -11.230 1.00 0.00 C ATOM 327 CD LYS A 19 13.976 -3.218 -11.866 1.00 0.00 C ATOM 328 CE LYS A 19 14.504 -1.925 -11.268 1.00 0.00 C ATOM 329 NZ LYS A 19 13.828 -0.730 -11.844 1.00 0.00 N ATOM 0 H LYS A 19 10.453 -6.171 -10.605 1.00 0.00 H new ATOM 0 HA LYS A 19 10.165 -3.586 -11.916 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.267 -5.698 -11.602 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.341 -4.711 -13.048 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.997 -2.763 -11.170 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.835 -3.965 -10.209 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.711 -4.011 -11.727 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.840 -3.094 -12.940 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.359 -1.939 -10.188 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.577 -1.855 -11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.217 0.132 -11.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.988 -0.702 -12.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.807 -0.783 -11.654 1.00 0.00 H new HETATM 343 N NH2 A 20 9.500 -4.221 -14.222 1.00 0.00 N TER 346 NH2 A 20