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+ -168:sc= -0.0182 (180deg=-0.216) 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 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 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.566 K(o=-0.57,f=-2.3!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.163 8.174 9.690 1.00 0.00 N ATOM 2 CA ALA A 1 -11.091 7.172 9.105 1.00 0.00 C ATOM 3 C ALA A 1 -10.589 6.687 7.749 1.00 0.00 C ATOM 4 O ALA A 1 -10.838 5.548 7.355 1.00 0.00 O ATOM 5 CB ALA A 1 -12.487 7.761 8.971 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.411 8.336 10.687 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.187 7.820 9.629 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.241 9.068 9.164 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.132 6.315 9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.157 7.016 8.541 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.854 8.054 9.955 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.452 8.635 8.321 1.00 0.00 H new ATOM 13 N LYS A 2 -9.881 7.559 7.039 1.00 0.00 N ATOM 14 CA LYS A 2 -9.344 7.220 5.726 1.00 0.00 C ATOM 15 C LYS A 2 -7.872 6.832 5.825 1.00 0.00 C ATOM 16 O LYS A 2 -7.076 7.147 4.940 1.00 0.00 O ATOM 17 CB LYS A 2 -9.514 8.398 4.764 1.00 0.00 C ATOM 18 CG LYS A 2 -10.183 8.021 3.452 1.00 0.00 C ATOM 19 CD LYS A 2 -9.175 7.501 2.441 1.00 0.00 C ATOM 20 CE LYS A 2 -8.420 8.639 1.772 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.238 8.149 1.010 1.00 0.00 N ATOM 0 H LYS A 2 -9.666 8.506 7.351 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.899 6.365 5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.104 9.173 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.535 8.828 4.553 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.942 7.260 3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.696 8.891 3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.468 6.837 2.939 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.689 6.909 1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.090 9.173 1.098 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.094 9.353 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.751 8.955 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.586 7.662 1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.551 7.488 0.271 1.00 0.00 H new ATOM 35 N LYS A 3 -7.517 6.147 6.908 1.00 0.00 N ATOM 36 CA LYS A 3 -6.139 5.716 7.123 1.00 0.00 C ATOM 37 C LYS A 3 -5.896 4.327 6.553 1.00 0.00 C ATOM 38 O LYS A 3 -4.854 3.723 6.809 1.00 0.00 O ATOM 39 CB LYS A 3 -5.796 5.744 8.613 1.00 0.00 C ATOM 40 CG LYS A 3 -4.397 6.263 8.907 1.00 0.00 C ATOM 41 CD LYS A 3 -4.393 7.224 10.084 1.00 0.00 C ATOM 42 CE LYS A 3 -3.428 8.377 9.858 1.00 0.00 C ATOM 43 NZ LYS A 3 -4.127 9.600 9.375 1.00 0.00 N ATOM 0 H LYS A 3 -8.164 5.879 7.650 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.488 6.414 6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.523 6.369 9.133 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.893 4.737 9.019 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.734 5.424 9.119 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.002 6.766 8.024 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.399 7.615 10.239 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.115 6.688 10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.906 8.601 10.788 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.672 8.080 9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.434 10.363 9.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.604 9.394 8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.831 9.899 10.080 1.00 0.00 H new ATOM 57 N VAL A 4 -6.827 3.836 5.732 1.00 0.00 N ATOM 58 CA VAL A 4 -6.642 2.539 5.093 1.00 0.00 C ATOM 59 C VAL A 4 -5.339 2.568 4.305 1.00 0.00 C ATOM 60 O VAL A 4 -4.764 1.533 3.966 1.00 0.00 O ATOM 61 CB VAL A 4 -7.808 2.187 4.151 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.703 0.743 3.684 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.143 2.437 4.837 1.00 0.00 C ATOM 0 H VAL A 4 -7.700 4.309 5.499 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.610 1.775 5.869 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.749 2.832 3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.536 0.514 3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.763 0.601 3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.734 0.078 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.955 2.183 4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.213 1.819 5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.218 3.488 5.115 1.00 0.00 H new ATOM 73 N PHE A 5 -4.878 3.792 4.052 1.00 0.00 N ATOM 74 CA PHE A 5 -3.637 4.054 3.346 1.00 0.00 C ATOM 75 C PHE A 5 -2.538 3.106 3.793 1.00 0.00 C ATOM 76 O PHE A 5 -1.652 2.750 3.020 1.00 0.00 O ATOM 77 CB PHE A 5 -3.218 5.497 3.617 1.00 0.00 C ATOM 78 CG PHE A 5 -2.169 6.012 2.673 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.529 6.597 1.469 1.00 0.00 C ATOM 80 CD2 PHE A 5 -0.824 5.912 2.989 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.567 7.072 0.599 1.00 0.00 C ATOM 82 CE2 PHE A 5 0.143 6.386 2.123 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.229 6.967 0.926 1.00 0.00 C ATOM 0 H PHE A 5 -5.368 4.639 4.339 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.796 3.898 2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.097 6.139 3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.843 5.571 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.574 6.682 1.208 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.528 5.458 3.923 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.861 7.525 -0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.188 6.302 2.382 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.525 7.338 0.247 1.00 0.00 H new ATOM 93 N LYS A 6 -2.611 2.702 5.048 1.00 0.00 N ATOM 94 CA LYS A 6 -1.632 1.787 5.615 1.00 0.00 C ATOM 95 C LYS A 6 -1.676 0.457 4.880 1.00 0.00 C ATOM 96 O LYS A 6 -0.651 -0.036 4.408 1.00 0.00 O ATOM 97 CB LYS A 6 -1.892 1.579 7.109 1.00 0.00 C ATOM 98 CG LYS A 6 -0.641 1.689 7.965 1.00 0.00 C ATOM 99 CD LYS A 6 0.115 0.371 8.019 1.00 0.00 C ATOM 100 CE LYS A 6 -0.282 -0.449 9.236 1.00 0.00 C ATOM 101 NZ LYS A 6 0.676 -1.559 9.493 1.00 0.00 N ATOM 0 H LYS A 6 -3.341 2.994 5.698 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.639 2.222 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.620 2.315 7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.339 0.596 7.258 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.009 2.466 7.563 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.916 1.994 8.975 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.084 -0.201 7.113 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.187 0.566 8.044 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.330 0.199 10.111 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.281 -0.859 9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.370 -2.094 10.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.703 -2.192 8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.625 -1.167 9.660 1.00 0.00 H new ATOM 115 N ARG A 7 -2.871 -0.112 4.764 1.00 0.00 N ATOM 116 CA ARG A 7 -3.034 -1.373 4.057 1.00 0.00 C ATOM 117 C ARG A 7 -2.687 -1.176 2.591 1.00 0.00 C ATOM 118 O ARG A 7 -2.095 -2.049 1.955 1.00 0.00 O ATOM 119 CB ARG A 7 -4.464 -1.894 4.195 1.00 0.00 C ATOM 120 CG ARG A 7 -4.759 -2.513 5.552 1.00 0.00 C ATOM 121 CD ARG A 7 -5.305 -1.484 6.530 1.00 0.00 C ATOM 122 NE ARG A 7 -4.513 -1.421 7.756 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.618 -2.298 8.752 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.479 -3.305 8.672 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.859 -2.168 9.832 1.00 0.00 N ATOM 0 H ARG A 7 -3.733 0.277 5.147 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.363 -2.112 4.495 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.159 -1.073 4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.647 -2.637 3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.480 -3.322 5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.848 -2.954 5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.317 -0.503 6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.337 -1.731 6.777 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.840 -0.661 7.855 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.065 -3.410 7.844 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.555 -3.974 9.439 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.195 -1.396 9.899 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.939 -2.840 10.595 1.00 0.00 H new ATOM 139 N LEU A 8 -3.039 -0.007 2.068 1.00 0.00 N ATOM 140 CA LEU A 8 -2.743 0.326 0.685 1.00 0.00 C ATOM 141 C LEU A 8 -1.238 0.456 0.511 1.00 0.00 C ATOM 142 O LEU A 8 -0.673 -0.005 -0.481 1.00 0.00 O ATOM 143 CB LEU A 8 -3.437 1.629 0.284 1.00 0.00 C ATOM 144 CG LEU A 8 -4.927 1.498 -0.037 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.708 2.661 0.555 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.143 1.420 -1.541 1.00 0.00 C ATOM 0 H LEU A 8 -3.530 0.724 2.583 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.116 -0.469 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.317 2.350 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.928 2.040 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.295 0.576 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.765 2.549 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.580 2.671 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.339 3.598 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.208 1.327 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.758 2.325 -2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.618 0.552 -1.940 1.00 0.00 H new ATOM 158 N GLU A 9 -0.590 1.075 1.496 1.00 0.00 N ATOM 159 CA GLU A 9 0.853 1.247 1.461 1.00 0.00 C ATOM 160 C GLU A 9 1.546 -0.111 1.447 1.00 0.00 C ATOM 161 O GLU A 9 2.654 -0.247 0.929 1.00 0.00 O ATOM 162 CB GLU A 9 1.323 2.066 2.665 1.00 0.00 C ATOM 163 CG GLU A 9 1.460 3.552 2.375 1.00 0.00 C ATOM 164 CD GLU A 9 2.608 3.859 1.433 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.767 3.568 1.795 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.347 4.391 0.333 1.00 0.00 O ATOM 0 H GLU A 9 -1.043 1.463 2.323 1.00 0.00 H new ATOM 0 HA GLU A 9 1.115 1.785 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.618 1.928 3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.285 1.680 3.003 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.531 3.921 1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.610 4.089 3.312 1.00 0.00 H new ATOM 173 N LYS A 10 0.881 -1.120 2.011 1.00 0.00 N ATOM 174 CA LYS A 10 1.437 -2.466 2.048 1.00 0.00 C ATOM 175 C LYS A 10 1.463 -3.069 0.649 1.00 0.00 C ATOM 176 O LYS A 10 2.437 -3.709 0.254 1.00 0.00 O ATOM 177 CB LYS A 10 0.621 -3.357 2.987 1.00 0.00 C ATOM 178 CG LYS A 10 0.694 -2.934 4.445 1.00 0.00 C ATOM 179 CD LYS A 10 0.761 -4.136 5.374 1.00 0.00 C ATOM 180 CE LYS A 10 -0.188 -3.987 6.553 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.419 -4.807 6.382 1.00 0.00 N ATOM 0 H LYS A 10 -0.037 -1.028 2.445 1.00 0.00 H new ATOM 0 HA LYS A 10 2.458 -2.404 2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.421 -3.349 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.974 -4.384 2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.571 -2.305 4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.179 -2.330 4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.512 -5.040 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.781 -4.257 5.740 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.322 -4.284 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.463 -2.939 6.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.040 -4.678 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.920 -4.506 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.159 -5.810 6.299 1.00 0.00 H new ATOM 195 N SER A 11 0.386 -2.852 -0.100 1.00 0.00 N ATOM 196 CA SER A 11 0.284 -3.368 -1.460 1.00 0.00 C ATOM 197 C SER A 11 1.238 -2.628 -2.393 1.00 0.00 C ATOM 198 O SER A 11 1.758 -3.204 -3.348 1.00 0.00 O ATOM 199 CB SER A 11 -1.152 -3.238 -1.972 1.00 0.00 C ATOM 200 OG SER A 11 -1.511 -4.352 -2.771 1.00 0.00 O ATOM 0 H SER A 11 -0.428 -2.322 0.212 1.00 0.00 H new ATOM 0 HA SER A 11 0.562 -4.422 -1.445 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.837 -3.156 -1.128 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.253 -2.322 -2.554 1.00 0.00 H new ATOM 0 HG SER A 11 -2.433 -4.246 -3.085 1.00 0.00 H new ATOM 206 N PHE A 12 1.462 -1.349 -2.109 1.00 0.00 N ATOM 207 CA PHE A 12 2.353 -0.530 -2.923 1.00 0.00 C ATOM 208 C PHE A 12 3.792 -1.024 -2.822 1.00 0.00 C ATOM 209 O PHE A 12 4.548 -0.969 -3.792 1.00 0.00 O ATOM 210 CB PHE A 12 2.273 0.935 -2.489 1.00 0.00 C ATOM 211 CG PHE A 12 2.512 1.907 -3.609 1.00 0.00 C ATOM 212 CD1 PHE A 12 3.801 2.227 -4.003 1.00 0.00 C ATOM 213 CD2 PHE A 12 1.447 2.500 -4.267 1.00 0.00 C ATOM 214 CE1 PHE A 12 4.024 3.121 -5.033 1.00 0.00 C ATOM 215 CE2 PHE A 12 1.663 3.395 -5.298 1.00 0.00 C ATOM 216 CZ PHE A 12 2.954 3.706 -5.682 1.00 0.00 C ATOM 0 H PHE A 12 1.039 -0.857 -1.322 1.00 0.00 H new ATOM 0 HA PHE A 12 2.032 -0.612 -3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.290 1.125 -2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.006 1.113 -1.702 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.641 1.773 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.436 2.260 -3.971 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.034 3.362 -5.330 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.824 3.851 -5.803 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.126 4.405 -6.487 1.00 0.00 H new ATOM 226 N SER A 13 4.166 -1.507 -1.641 1.00 0.00 N ATOM 227 CA SER A 13 5.515 -2.011 -1.413 1.00 0.00 C ATOM 228 C SER A 13 5.827 -3.174 -2.349 1.00 0.00 C ATOM 229 O SER A 13 6.975 -3.372 -2.747 1.00 0.00 O ATOM 230 CB SER A 13 5.677 -2.454 0.042 1.00 0.00 C ATOM 231 OG SER A 13 6.166 -1.395 0.847 1.00 0.00 O ATOM 0 H SER A 13 3.553 -1.560 -0.827 1.00 0.00 H new ATOM 0 HA SER A 13 6.217 -1.204 -1.620 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.718 -2.797 0.430 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.362 -3.300 0.093 1.00 0.00 H new ATOM 0 HG SER A 13 6.259 -1.704 1.772 1.00 0.00 H new ATOM 237 N LYS A 14 4.799 -3.940 -2.697 1.00 0.00 N ATOM 238 CA LYS A 14 4.964 -5.084 -3.586 1.00 0.00 C ATOM 239 C LYS A 14 5.276 -4.627 -5.008 1.00 0.00 C ATOM 240 O LYS A 14 6.030 -5.279 -5.729 1.00 0.00 O ATOM 241 CB LYS A 14 3.701 -5.947 -3.582 1.00 0.00 C ATOM 242 CG LYS A 14 3.387 -6.559 -2.226 1.00 0.00 C ATOM 243 CD LYS A 14 2.144 -7.432 -2.284 1.00 0.00 C ATOM 244 CE LYS A 14 2.503 -8.902 -2.435 1.00 0.00 C ATOM 245 NZ LYS A 14 1.309 -9.782 -2.298 1.00 0.00 N ATOM 0 H LYS A 14 3.842 -3.789 -2.377 1.00 0.00 H new ATOM 0 HA LYS A 14 5.802 -5.677 -3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.855 -5.339 -3.902 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.815 -6.746 -4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.236 -7.154 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.242 -5.766 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.556 -7.291 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.518 -7.121 -3.121 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.964 -9.065 -3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.243 -9.174 -1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.596 -10.776 -2.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.883 -9.646 -1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.613 -9.540 -3.032 1.00 0.00 H new ATOM 259 N ILE A 15 4.689 -3.502 -5.404 1.00 0.00 N ATOM 260 CA ILE A 15 4.904 -2.957 -6.739 1.00 0.00 C ATOM 261 C ILE A 15 6.225 -2.197 -6.820 1.00 0.00 C ATOM 262 O ILE A 15 6.813 -2.070 -7.894 1.00 0.00 O ATOM 263 CB ILE A 15 3.757 -2.014 -7.153 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.402 -2.658 -6.851 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.865 -1.663 -8.629 1.00 0.00 C ATOM 266 CD1 ILE A 15 1.222 -1.786 -7.220 1.00 0.00 C ATOM 0 H ILE A 15 4.061 -2.950 -4.819 1.00 0.00 H new ATOM 0 HA ILE A 15 4.934 -3.805 -7.423 1.00 0.00 H new ATOM 0 HB ILE A 15 3.838 -1.094 -6.574 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.329 -3.602 -7.392 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.350 -2.895 -5.788 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.048 -0.997 -8.905 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.817 -1.167 -8.816 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.807 -2.574 -9.225 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.295 -2.306 -6.978 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.270 -0.852 -6.660 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.249 -1.570 -8.288 1.00 0.00 H new ATOM 278 N GLN A 16 6.686 -1.693 -5.679 1.00 0.00 N ATOM 279 CA GLN A 16 7.938 -0.945 -5.623 1.00 0.00 C ATOM 280 C GLN A 16 9.089 -1.755 -6.213 1.00 0.00 C ATOM 281 O GLN A 16 9.998 -1.202 -6.832 1.00 0.00 O ATOM 282 CB GLN A 16 8.260 -0.558 -4.178 1.00 0.00 C ATOM 283 CG GLN A 16 7.630 0.755 -3.745 1.00 0.00 C ATOM 284 CD GLN A 16 8.599 1.919 -3.819 1.00 0.00 C ATOM 285 OE1 GLN A 16 9.273 2.244 -2.842 1.00 0.00 O ATOM 286 NE2 GLN A 16 8.674 2.553 -4.983 1.00 0.00 N ATOM 0 H GLN A 16 6.212 -1.789 -4.781 1.00 0.00 H new ATOM 0 HA GLN A 16 7.816 -0.040 -6.218 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.919 -1.352 -3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.342 -0.488 -4.062 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.767 0.965 -4.376 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.262 0.658 -2.724 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.097 2.250 -5.767 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.309 3.343 -5.093 1.00 0.00 H new ATOM 295 N ASN A 17 9.042 -3.069 -6.017 1.00 0.00 N ATOM 296 CA ASN A 17 10.080 -3.955 -6.530 1.00 0.00 C ATOM 297 C ASN A 17 9.679 -4.538 -7.881 1.00 0.00 C ATOM 298 O ASN A 17 10.474 -4.557 -8.821 1.00 0.00 O ATOM 299 CB ASN A 17 10.355 -5.084 -5.535 1.00 0.00 C ATOM 300 CG ASN A 17 11.595 -5.880 -5.892 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.822 -6.210 -7.056 1.00 0.00 O ATOM 302 ND2 ASN A 17 12.407 -6.192 -4.888 1.00 0.00 N ATOM 0 H ASN A 17 8.297 -3.543 -5.507 1.00 0.00 H new ATOM 0 HA ASN A 17 10.989 -3.369 -6.663 1.00 0.00 H new ATOM 0 HB2 ASN A 17 10.471 -4.664 -4.536 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.495 -5.752 -5.501 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.258 -6.726 -5.067 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.180 -5.898 -3.938 1.00 0.00 H new ATOM 309 N ASP A 18 8.441 -5.013 -7.971 1.00 0.00 N ATOM 310 CA ASP A 18 7.934 -5.596 -9.208 1.00 0.00 C ATOM 311 C ASP A 18 7.394 -4.514 -10.138 1.00 0.00 C ATOM 312 O ASP A 18 6.434 -3.819 -9.806 1.00 0.00 O ATOM 313 CB ASP A 18 6.836 -6.617 -8.903 1.00 0.00 C ATOM 314 CG ASP A 18 7.394 -7.927 -8.383 1.00 0.00 C ATOM 315 OD1 ASP A 18 7.882 -7.951 -7.234 1.00 0.00 O ATOM 316 OD2 ASP A 18 7.343 -8.930 -9.126 1.00 0.00 O ATOM 0 H ASP A 18 7.771 -5.006 -7.202 1.00 0.00 H new ATOM 0 HA ASP A 18 8.761 -6.100 -9.708 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.150 -6.199 -8.166 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.257 -6.805 -9.807 1.00 0.00 H new ATOM 321 N LYS A 19 8.018 -4.379 -11.304 1.00 0.00 N ATOM 322 CA LYS A 19 7.600 -3.381 -12.282 1.00 0.00 C ATOM 323 C LYS A 19 6.198 -3.682 -12.801 1.00 0.00 C ATOM 324 O LYS A 19 5.682 -4.786 -12.625 1.00 0.00 O ATOM 325 CB LYS A 19 8.589 -3.335 -13.449 1.00 0.00 C ATOM 326 CG LYS A 19 8.460 -2.086 -14.305 1.00 0.00 C ATOM 327 CD LYS A 19 9.644 -1.931 -15.247 1.00 0.00 C ATOM 328 CE LYS A 19 10.074 -0.478 -15.371 1.00 0.00 C ATOM 329 NZ LYS A 19 10.203 -0.056 -16.793 1.00 0.00 N ATOM 0 H LYS A 19 8.814 -4.947 -11.594 1.00 0.00 H new ATOM 0 HA LYS A 19 7.585 -2.409 -11.789 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.604 -3.394 -13.057 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.439 -4.213 -14.077 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.537 -2.134 -14.883 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.388 -1.209 -13.662 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.480 -2.529 -14.883 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.380 -2.318 -16.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.347 0.160 -14.868 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.028 -0.337 -14.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.498 0.941 -16.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.915 -0.647 -17.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.287 -0.166 -17.272 1.00 0.00 H new HETATM 343 N NH2 A 20 5.582 -2.695 -13.442 1.00 0.00 N TER 346 NH2 A 20