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+ -172:sc= 0 (180deg=-0.0413) USER MOD Single : A 2 LYS NZ :NH3+ 133:sc= -0.145 (180deg=-0.731) 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+ 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 78:sc= 1.29 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= -0.508 K(o=-0.51,f=-2.1) USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00673) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.096 5.674 13.549 1.00 0.00 N ATOM 2 CA ALA A 1 -1.297 6.079 13.228 1.00 0.00 C ATOM 3 C ALA A 1 -1.361 6.806 11.889 1.00 0.00 C ATOM 4 O ALA A 1 -2.266 6.573 11.087 1.00 0.00 O ATOM 5 CB ALA A 1 -1.859 6.959 14.334 1.00 0.00 C ATOM 0 H1 ALA A 1 0.095 5.066 14.393 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.499 5.151 12.746 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.670 6.521 13.733 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.904 5.177 13.153 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.880 7.248 14.085 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.857 6.408 15.274 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.243 7.853 14.436 1.00 0.00 H new ATOM 13 N LYS A 2 -0.394 7.687 11.653 1.00 0.00 N ATOM 14 CA LYS A 2 -0.341 8.448 10.410 1.00 0.00 C ATOM 15 C LYS A 2 0.642 7.818 9.427 1.00 0.00 C ATOM 16 O LYS A 2 1.198 8.501 8.567 1.00 0.00 O ATOM 17 CB LYS A 2 0.059 9.897 10.691 1.00 0.00 C ATOM 18 CG LYS A 2 1.443 10.039 11.304 1.00 0.00 C ATOM 19 CD LYS A 2 1.861 11.497 11.403 1.00 0.00 C ATOM 20 CE LYS A 2 3.352 11.632 11.666 1.00 0.00 C ATOM 21 NZ LYS A 2 4.165 11.000 10.591 1.00 0.00 N ATOM 0 H LYS A 2 0.363 7.891 12.306 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.335 8.433 9.962 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.024 10.462 9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.674 10.344 11.363 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.450 9.589 12.297 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.167 9.492 10.701 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.605 12.014 10.478 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.304 11.983 12.204 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.613 12.687 11.745 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.595 11.171 12.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.922 11.651 10.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.585 10.118 10.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.557 10.789 9.774 1.00 0.00 H new ATOM 35 N LYS A 3 0.849 6.511 9.559 1.00 0.00 N ATOM 36 CA LYS A 3 1.764 5.789 8.681 1.00 0.00 C ATOM 37 C LYS A 3 1.210 4.423 8.309 1.00 0.00 C ATOM 38 O LYS A 3 1.927 3.590 7.754 1.00 0.00 O ATOM 39 CB LYS A 3 3.134 5.638 9.343 1.00 0.00 C ATOM 40 CG LYS A 3 3.093 4.877 10.658 1.00 0.00 C ATOM 41 CD LYS A 3 4.300 5.197 11.525 1.00 0.00 C ATOM 42 CE LYS A 3 5.371 4.124 11.407 1.00 0.00 C ATOM 43 NZ LYS A 3 6.259 4.352 10.234 1.00 0.00 N ATOM 0 H LYS A 3 0.396 5.931 10.265 1.00 0.00 H new ATOM 0 HA LYS A 3 1.875 6.371 7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.806 5.124 8.656 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.555 6.628 9.519 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.180 5.129 11.197 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.061 3.806 10.459 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.715 6.161 11.231 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.988 5.288 12.565 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.970 4.107 12.318 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.897 3.146 11.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.975 3.599 10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.692 4.343 9.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.731 5.274 10.330 1.00 0.00 H new ATOM 57 N VAL A 4 -0.083 4.205 8.559 1.00 0.00 N ATOM 58 CA VAL A 4 -0.710 2.946 8.176 1.00 0.00 C ATOM 59 C VAL A 4 -0.515 2.743 6.679 1.00 0.00 C ATOM 60 O VAL A 4 -0.618 1.633 6.158 1.00 0.00 O ATOM 61 CB VAL A 4 -2.214 2.927 8.509 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.814 1.564 8.202 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.442 3.303 9.965 1.00 0.00 C ATOM 0 H VAL A 4 -0.704 4.873 9.017 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.241 2.141 8.741 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.715 3.666 7.883 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.877 1.571 8.444 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.685 1.340 7.143 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.311 0.803 8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.510 3.284 10.183 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.928 2.590 10.610 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.052 4.304 10.148 1.00 0.00 H new ATOM 73 N SER A 5 -0.197 3.852 6.012 1.00 0.00 N ATOM 74 CA SER A 5 0.067 3.884 4.586 1.00 0.00 C ATOM 75 C SER A 5 0.898 2.688 4.153 1.00 0.00 C ATOM 76 O SER A 5 0.758 2.186 3.040 1.00 0.00 O ATOM 77 CB SER A 5 0.810 5.178 4.258 1.00 0.00 C ATOM 78 OG SER A 5 0.798 5.443 2.866 1.00 0.00 O ATOM 0 H SER A 5 -0.116 4.765 6.460 1.00 0.00 H new ATOM 0 HA SER A 5 -0.880 3.842 4.048 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.349 6.009 4.792 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.840 5.106 4.607 1.00 0.00 H new ATOM 0 HG SER A 5 1.280 6.278 2.688 1.00 0.00 H new ATOM 84 N LYS A 6 1.756 2.240 5.051 1.00 0.00 N ATOM 85 CA LYS A 6 2.616 1.096 4.784 1.00 0.00 C ATOM 86 C LYS A 6 1.771 -0.136 4.507 1.00 0.00 C ATOM 87 O LYS A 6 1.976 -0.830 3.510 1.00 0.00 O ATOM 88 CB LYS A 6 3.555 0.840 5.965 1.00 0.00 C ATOM 89 CG LYS A 6 4.954 0.418 5.549 1.00 0.00 C ATOM 90 CD LYS A 6 5.821 1.620 5.212 1.00 0.00 C ATOM 91 CE LYS A 6 6.883 1.270 4.182 1.00 0.00 C ATOM 92 NZ LYS A 6 7.367 2.474 3.451 1.00 0.00 N ATOM 0 H LYS A 6 1.878 2.651 5.976 1.00 0.00 H new ATOM 0 HA LYS A 6 3.222 1.315 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.622 1.745 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.124 0.065 6.600 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.418 -0.152 6.354 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.894 -0.243 4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.194 2.426 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.300 1.990 6.119 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.723 0.784 4.678 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.475 0.553 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.090 2.192 2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.570 2.924 2.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.780 3.148 4.127 1.00 0.00 H new ATOM 106 N ARG A 7 0.801 -0.392 5.379 1.00 0.00 N ATOM 107 CA ARG A 7 -0.088 -1.529 5.199 1.00 0.00 C ATOM 108 C ARG A 7 -0.869 -1.357 3.905 1.00 0.00 C ATOM 109 O ARG A 7 -1.078 -2.313 3.158 1.00 0.00 O ATOM 110 CB ARG A 7 -1.047 -1.659 6.381 1.00 0.00 C ATOM 111 CG ARG A 7 -0.729 -2.831 7.297 1.00 0.00 C ATOM 112 CD ARG A 7 -0.020 -2.377 8.564 1.00 0.00 C ATOM 113 NE ARG A 7 -0.871 -2.511 9.745 1.00 0.00 N ATOM 114 CZ ARG A 7 -0.409 -2.537 10.993 1.00 0.00 C ATOM 115 NH1 ARG A 7 0.893 -2.436 11.229 1.00 0.00 N ATOM 116 NH2 ARG A 7 -1.252 -2.663 12.009 1.00 0.00 N ATOM 0 H ARG A 7 0.613 0.169 6.210 1.00 0.00 H new ATOM 0 HA ARG A 7 0.508 -2.440 5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.021 -0.737 6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.063 -1.769 6.003 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.652 -3.347 7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.103 -3.548 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.887 -2.965 8.702 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.288 -1.337 8.455 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.878 -2.589 9.604 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.546 -2.338 10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.241 -2.457 12.188 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.254 -2.740 11.834 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.898 -2.683 12.966 1.00 0.00 H new ATOM 130 N LEU A 8 -1.276 -0.119 3.638 1.00 0.00 N ATOM 131 CA LEU A 8 -2.009 0.194 2.423 1.00 0.00 C ATOM 132 C LEU A 8 -1.116 -0.047 1.217 1.00 0.00 C ATOM 133 O LEU A 8 -1.532 -0.663 0.236 1.00 0.00 O ATOM 134 CB LEU A 8 -2.489 1.646 2.440 1.00 0.00 C ATOM 135 CG LEU A 8 -3.879 1.863 3.040 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.943 3.198 3.767 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.943 1.794 1.955 1.00 0.00 C ATOM 0 H LEU A 8 -1.109 0.681 4.249 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.884 -0.453 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.771 2.243 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.488 2.025 1.418 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.071 1.069 3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.939 3.336 4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.205 3.211 4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.731 4.005 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.926 1.950 2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.754 2.567 1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.912 0.815 1.477 1.00 0.00 H new ATOM 149 N GLU A 9 0.125 0.428 1.305 1.00 0.00 N ATOM 150 CA GLU A 9 1.080 0.242 0.225 1.00 0.00 C ATOM 151 C GLU A 9 1.349 -1.243 0.015 1.00 0.00 C ATOM 152 O GLU A 9 1.666 -1.676 -1.093 1.00 0.00 O ATOM 153 CB GLU A 9 2.386 0.978 0.531 1.00 0.00 C ATOM 154 CG GLU A 9 3.098 1.492 -0.709 1.00 0.00 C ATOM 155 CD GLU A 9 4.581 1.709 -0.482 1.00 0.00 C ATOM 156 OE1 GLU A 9 4.940 2.338 0.536 1.00 0.00 O ATOM 157 OE2 GLU A 9 5.384 1.251 -1.321 1.00 0.00 O ATOM 0 H GLU A 9 0.487 0.941 2.109 1.00 0.00 H new ATOM 0 HA GLU A 9 0.656 0.657 -0.689 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.174 1.818 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.054 0.307 1.072 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.959 0.782 -1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.641 2.430 -1.023 1.00 0.00 H new ATOM 164 N LYS A 10 1.207 -2.024 1.085 1.00 0.00 N ATOM 165 CA LYS A 10 1.420 -3.462 1.009 1.00 0.00 C ATOM 166 C LYS A 10 0.302 -4.117 0.206 1.00 0.00 C ATOM 167 O LYS A 10 0.534 -5.057 -0.554 1.00 0.00 O ATOM 168 CB LYS A 10 1.487 -4.068 2.413 1.00 0.00 C ATOM 169 CG LYS A 10 2.604 -5.084 2.584 1.00 0.00 C ATOM 170 CD LYS A 10 2.200 -6.201 3.532 1.00 0.00 C ATOM 171 CE LYS A 10 1.759 -7.443 2.774 1.00 0.00 C ATOM 172 NZ LYS A 10 1.625 -8.623 3.672 1.00 0.00 N ATOM 0 H LYS A 10 0.946 -1.683 2.010 1.00 0.00 H new ATOM 0 HA LYS A 10 2.369 -3.646 0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.622 -3.267 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.534 -4.546 2.639 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.865 -5.506 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.495 -4.586 2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.039 -6.449 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.389 -5.859 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.805 -7.250 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.482 -7.665 1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.323 -9.449 3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.542 -8.824 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.917 -8.422 4.407 1.00 0.00 H new ATOM 186 N LEU A 11 -0.912 -3.603 0.378 1.00 0.00 N ATOM 187 CA LEU A 11 -2.072 -4.125 -0.332 1.00 0.00 C ATOM 188 C LEU A 11 -1.996 -3.780 -1.815 1.00 0.00 C ATOM 189 O LEU A 11 -2.338 -4.596 -2.671 1.00 0.00 O ATOM 190 CB LEU A 11 -3.362 -3.562 0.269 1.00 0.00 C ATOM 191 CG LEU A 11 -3.964 -4.392 1.404 1.00 0.00 C ATOM 192 CD1 LEU A 11 -5.018 -3.589 2.150 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.560 -5.682 0.861 1.00 0.00 C ATOM 0 H LEU A 11 -1.117 -2.824 1.004 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.076 -5.210 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.163 -2.557 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.103 -3.468 -0.524 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.169 -4.648 2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.436 -4.195 2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.562 -2.693 2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.813 -3.303 1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.984 -6.261 1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.343 -5.446 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.780 -6.265 0.371 1.00 0.00 H new ATOM 205 N PHE A 12 -1.545 -2.564 -2.113 1.00 0.00 N ATOM 206 CA PHE A 12 -1.424 -2.113 -3.494 1.00 0.00 C ATOM 207 C PHE A 12 -0.366 -2.923 -4.235 1.00 0.00 C ATOM 208 O PHE A 12 -0.512 -3.214 -5.422 1.00 0.00 O ATOM 209 CB PHE A 12 -1.076 -0.623 -3.537 1.00 0.00 C ATOM 210 CG PHE A 12 -2.055 0.197 -4.327 1.00 0.00 C ATOM 211 CD1 PHE A 12 -2.052 0.161 -5.712 1.00 0.00 C ATOM 212 CD2 PHE A 12 -2.979 1.005 -3.684 1.00 0.00 C ATOM 213 CE1 PHE A 12 -2.953 0.914 -6.441 1.00 0.00 C ATOM 214 CE2 PHE A 12 -3.882 1.761 -4.407 1.00 0.00 C ATOM 215 CZ PHE A 12 -3.869 1.715 -5.788 1.00 0.00 C ATOM 0 H PHE A 12 -1.258 -1.876 -1.417 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.383 -2.265 -3.990 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.031 -0.239 -2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.082 -0.502 -3.967 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.337 -0.463 -6.228 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.994 1.044 -2.605 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.941 0.876 -7.520 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.597 2.387 -3.893 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.574 2.304 -6.356 1.00 0.00 H new ATOM 225 N SER A 13 0.696 -3.286 -3.525 1.00 0.00 N ATOM 226 CA SER A 13 1.776 -4.067 -4.115 1.00 0.00 C ATOM 227 C SER A 13 1.258 -5.409 -4.619 1.00 0.00 C ATOM 228 O SER A 13 1.795 -5.976 -5.571 1.00 0.00 O ATOM 229 CB SER A 13 2.893 -4.287 -3.093 1.00 0.00 C ATOM 230 OG SER A 13 3.277 -3.065 -2.486 1.00 0.00 O ATOM 0 H SER A 13 0.832 -3.052 -2.541 1.00 0.00 H new ATOM 0 HA SER A 13 2.176 -3.510 -4.962 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.557 -4.987 -2.328 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.755 -4.740 -3.583 1.00 0.00 H new ATOM 0 HG SER A 13 2.619 -2.818 -1.803 1.00 0.00 H new ATOM 236 N LYS A 14 0.208 -5.911 -3.977 1.00 0.00 N ATOM 237 CA LYS A 14 -0.387 -7.184 -4.362 1.00 0.00 C ATOM 238 C LYS A 14 -1.068 -7.071 -5.722 1.00 0.00 C ATOM 239 O LYS A 14 -1.076 -8.021 -6.504 1.00 0.00 O ATOM 240 CB LYS A 14 -1.397 -7.641 -3.308 1.00 0.00 C ATOM 241 CG LYS A 14 -0.754 -8.273 -2.084 1.00 0.00 C ATOM 242 CD LYS A 14 -1.398 -7.780 -0.797 1.00 0.00 C ATOM 243 CE LYS A 14 -1.177 -8.757 0.347 1.00 0.00 C ATOM 244 NZ LYS A 14 -2.257 -8.668 1.368 1.00 0.00 N ATOM 0 H LYS A 14 -0.248 -5.454 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 14 0.410 -7.924 -4.432 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.994 -6.785 -2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.082 -8.359 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.843 -9.358 -2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.311 -8.041 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.984 -6.807 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.467 -7.639 -0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.132 -9.773 -0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.215 -8.554 0.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.070 -9.349 2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.284 -7.706 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.172 -8.887 0.925 1.00 0.00 H new ATOM 258 N ILE A 15 -1.637 -5.901 -5.997 1.00 0.00 N ATOM 259 CA ILE A 15 -2.318 -5.663 -7.263 1.00 0.00 C ATOM 260 C ILE A 15 -1.313 -5.481 -8.396 1.00 0.00 C ATOM 261 O ILE A 15 -1.544 -5.920 -9.522 1.00 0.00 O ATOM 262 CB ILE A 15 -3.226 -4.420 -7.193 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.080 -4.453 -5.924 1.00 0.00 C ATOM 264 CG2 ILE A 15 -4.109 -4.340 -8.429 1.00 0.00 C ATOM 265 CD1 ILE A 15 -4.994 -3.256 -5.779 1.00 0.00 C ATOM 0 H ILE A 15 -1.639 -5.104 -5.360 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.935 -6.540 -7.460 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.596 -3.531 -7.160 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.682 -5.362 -5.925 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.424 -4.506 -5.055 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.745 -3.457 -8.365 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.484 -4.273 -9.319 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.732 -5.232 -8.489 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.569 -3.347 -4.857 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.397 -2.344 -5.746 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.675 -3.213 -6.629 1.00 0.00 H new ATOM 277 N GLN A 16 -0.195 -4.831 -8.087 1.00 0.00 N ATOM 278 CA GLN A 16 0.849 -4.590 -9.077 1.00 0.00 C ATOM 279 C GLN A 16 0.321 -3.763 -10.247 1.00 0.00 C ATOM 280 O GLN A 16 0.902 -3.767 -11.332 1.00 0.00 O ATOM 281 CB GLN A 16 1.407 -5.920 -9.588 1.00 0.00 C ATOM 282 CG GLN A 16 2.915 -5.915 -9.776 1.00 0.00 C ATOM 283 CD GLN A 16 3.546 -7.257 -9.457 1.00 0.00 C ATOM 284 OE1 GLN A 16 3.426 -8.210 -10.227 1.00 0.00 O ATOM 285 NE2 GLN A 16 4.221 -7.337 -8.317 1.00 0.00 N ATOM 0 H GLN A 16 0.011 -4.462 -7.159 1.00 0.00 H new ATOM 0 HA GLN A 16 1.647 -4.026 -8.594 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.139 -6.710 -8.887 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.932 -6.163 -10.538 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.148 -5.643 -10.805 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.355 -5.149 -9.137 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.294 -6.521 -7.709 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.666 -8.214 -8.049 1.00 0.00 H new ATOM 294 N ASN A 17 -0.782 -3.055 -10.022 1.00 0.00 N ATOM 295 CA ASN A 17 -1.381 -2.226 -11.062 1.00 0.00 C ATOM 296 C ASN A 17 -0.903 -0.782 -10.948 1.00 0.00 C ATOM 297 O ASN A 17 -1.352 -0.036 -10.077 1.00 0.00 O ATOM 298 CB ASN A 17 -2.907 -2.282 -10.974 1.00 0.00 C ATOM 299 CG ASN A 17 -3.510 -3.221 -12.000 1.00 0.00 C ATOM 300 OD1 ASN A 17 -4.332 -4.076 -11.670 1.00 0.00 O ATOM 301 ND2 ASN A 17 -3.103 -3.066 -13.255 1.00 0.00 N ATOM 0 H ASN A 17 -1.278 -3.039 -9.131 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.068 -2.617 -12.030 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.199 -2.604 -9.974 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.314 -1.281 -11.118 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.474 -3.669 -13.990 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.420 -2.344 -13.484 1.00 0.00 H new ATOM 308 N ASP A 18 0.008 -0.393 -11.834 1.00 0.00 N ATOM 309 CA ASP A 18 0.545 0.964 -11.833 1.00 0.00 C ATOM 310 C ASP A 18 -0.211 1.856 -12.814 1.00 0.00 C ATOM 311 O ASP A 18 0.339 2.829 -13.330 1.00 0.00 O ATOM 312 CB ASP A 18 2.033 0.945 -12.186 1.00 0.00 C ATOM 313 CG ASP A 18 2.297 0.324 -13.544 1.00 0.00 C ATOM 314 OD1 ASP A 18 1.746 -0.763 -13.816 1.00 0.00 O ATOM 315 OD2 ASP A 18 3.055 0.925 -14.334 1.00 0.00 O ATOM 0 H ASP A 18 0.390 -0.997 -12.562 1.00 0.00 H new ATOM 0 HA ASP A 18 0.419 1.374 -10.831 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.419 1.964 -12.174 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.578 0.389 -11.423 1.00 0.00 H new ATOM 320 N LYS A 19 -1.472 1.521 -13.069 1.00 0.00 N ATOM 321 CA LYS A 19 -2.297 2.296 -13.988 1.00 0.00 C ATOM 322 C LYS A 19 -3.134 3.323 -13.233 1.00 0.00 C ATOM 323 O LYS A 19 -3.950 2.972 -12.382 1.00 0.00 O ATOM 324 CB LYS A 19 -3.210 1.369 -14.793 1.00 0.00 C ATOM 325 CG LYS A 19 -3.947 0.350 -13.940 1.00 0.00 C ATOM 326 CD LYS A 19 -5.149 -0.224 -14.673 1.00 0.00 C ATOM 327 CE LYS A 19 -6.339 0.720 -14.618 1.00 0.00 C ATOM 328 NZ LYS A 19 -7.029 0.667 -13.300 1.00 0.00 N ATOM 0 H LYS A 19 -1.944 0.719 -12.652 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.635 2.826 -14.673 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.939 1.972 -15.335 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.614 0.843 -15.538 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.267 -0.457 -13.666 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.275 0.819 -13.012 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.884 -0.417 -15.713 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.423 -1.182 -14.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.003 1.739 -14.811 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.044 0.461 -15.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.874 1.273 -13.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.312 -0.313 -13.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.384 1.003 -12.557 1.00 0.00 H new HETATM 342 N NH2 A 20 -2.927 4.597 -13.548 1.00 0.00 N TER 345 NH2 A 20