USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 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+ -123:sc= 0.0988 (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+ -150:sc= -0.109 (180deg=-0.638) 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+ 151:sc= -0.458 (180deg=-1.29!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= -0.14 (180deg=-0.279) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.619 4.120 8.796 1.00 0.00 N ATOM 2 CA ALA A 1 -11.063 5.485 8.990 1.00 0.00 C ATOM 3 C ALA A 1 -10.524 6.046 7.679 1.00 0.00 C ATOM 4 O ALA A 1 -10.627 5.409 6.631 1.00 0.00 O ATOM 5 CB ALA A 1 -9.967 5.462 10.045 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.612 4.103 9.104 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.564 3.863 7.790 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.070 3.438 9.358 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.868 6.135 9.332 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.568 6.468 10.177 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.379 5.108 10.990 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.167 4.794 9.725 1.00 0.00 H new ATOM 13 N LYS A 2 -9.950 7.243 7.744 1.00 0.00 N ATOM 14 CA LYS A 2 -9.395 7.889 6.560 1.00 0.00 C ATOM 15 C LYS A 2 -7.880 7.715 6.504 1.00 0.00 C ATOM 16 O LYS A 2 -7.166 8.571 5.982 1.00 0.00 O ATOM 17 CB LYS A 2 -9.755 9.378 6.551 1.00 0.00 C ATOM 18 CG LYS A 2 -10.642 9.781 5.383 1.00 0.00 C ATOM 19 CD LYS A 2 -12.033 10.182 5.849 1.00 0.00 C ATOM 20 CE LYS A 2 -12.715 11.096 4.844 1.00 0.00 C ATOM 21 NZ LYS A 2 -14.198 10.953 4.874 1.00 0.00 N ATOM 0 H LYS A 2 -9.857 7.785 8.603 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.827 7.414 5.679 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.261 9.627 7.484 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.837 9.965 6.520 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.184 10.612 4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.718 8.951 4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.639 9.289 6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.964 10.686 6.813 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.447 12.131 5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.349 10.870 3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.623 11.594 4.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.457 9.972 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.551 11.194 5.822 1.00 0.00 H new ATOM 35 N LYS A 3 -7.397 6.600 7.043 1.00 0.00 N ATOM 36 CA LYS A 3 -5.966 6.313 7.052 1.00 0.00 C ATOM 37 C LYS A 3 -5.685 4.884 6.616 1.00 0.00 C ATOM 38 O LYS A 3 -4.558 4.406 6.741 1.00 0.00 O ATOM 39 CB LYS A 3 -5.378 6.566 8.441 1.00 0.00 C ATOM 40 CG LYS A 3 -3.872 6.775 8.435 1.00 0.00 C ATOM 41 CD LYS A 3 -3.501 8.130 7.854 1.00 0.00 C ATOM 42 CE LYS A 3 -2.053 8.159 7.391 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.667 9.496 6.860 1.00 0.00 N ATOM 0 H LYS A 3 -7.974 5.881 7.479 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.489 6.984 6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.857 7.444 8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.617 5.721 9.087 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.488 6.697 9.452 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.396 5.986 7.853 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.157 8.359 7.015 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.660 8.905 8.604 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.400 7.897 8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.903 7.405 6.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.673 9.475 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.273 9.736 6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.785 10.213 7.604 1.00 0.00 H new ATOM 57 N VAL A 4 -6.691 4.213 6.050 1.00 0.00 N ATOM 58 CA VAL A 4 -6.489 2.861 5.547 1.00 0.00 C ATOM 59 C VAL A 4 -5.346 2.884 4.540 1.00 0.00 C ATOM 60 O VAL A 4 -4.725 1.864 4.241 1.00 0.00 O ATOM 61 CB VAL A 4 -7.760 2.296 4.882 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.203 3.183 3.729 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.528 0.868 4.409 1.00 0.00 C ATOM 0 H VAL A 4 -7.636 4.579 5.932 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.249 2.211 6.389 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.558 2.283 5.624 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.101 2.766 3.274 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.416 4.185 4.102 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.409 3.235 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.437 0.487 3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.714 0.853 3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.267 0.240 5.261 1.00 0.00 H new ATOM 73 N PHE A 5 -5.069 4.093 4.054 1.00 0.00 N ATOM 74 CA PHE A 5 -3.998 4.353 3.110 1.00 0.00 C ATOM 75 C PHE A 5 -2.747 3.574 3.473 1.00 0.00 C ATOM 76 O PHE A 5 -1.979 3.160 2.607 1.00 0.00 O ATOM 77 CB PHE A 5 -3.695 5.850 3.116 1.00 0.00 C ATOM 78 CG PHE A 5 -2.886 6.310 1.936 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.405 6.239 0.654 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.607 6.813 2.111 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.663 6.661 -0.433 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.860 7.236 1.028 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.389 7.160 -0.246 1.00 0.00 C ATOM 0 H PHE A 5 -5.594 4.928 4.313 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.314 4.033 2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.635 6.401 3.137 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.159 6.099 4.032 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.401 5.849 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.189 6.875 3.105 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.079 6.601 -1.428 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.136 7.626 1.177 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.807 7.490 -1.094 1.00 0.00 H new ATOM 93 N LYS A 6 -2.559 3.379 4.765 1.00 0.00 N ATOM 94 CA LYS A 6 -1.409 2.644 5.271 1.00 0.00 C ATOM 95 C LYS A 6 -1.412 1.226 4.724 1.00 0.00 C ATOM 96 O LYS A 6 -0.401 0.746 4.211 1.00 0.00 O ATOM 97 CB LYS A 6 -1.416 2.622 6.801 1.00 0.00 C ATOM 98 CG LYS A 6 -0.039 2.812 7.418 1.00 0.00 C ATOM 99 CD LYS A 6 0.088 2.074 8.742 1.00 0.00 C ATOM 100 CE LYS A 6 0.240 3.039 9.907 1.00 0.00 C ATOM 101 NZ LYS A 6 1.432 3.918 9.749 1.00 0.00 N ATOM 0 H LYS A 6 -3.191 3.721 5.489 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.502 3.148 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.079 3.407 7.164 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.829 1.672 7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.723 2.453 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.147 3.875 7.574 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.792 1.450 8.898 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.949 1.407 8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.656 3.654 9.988 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.325 2.476 10.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.802 4.172 10.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.166 3.414 9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.161 4.782 9.238 1.00 0.00 H new ATOM 115 N ARG A 7 -2.562 0.564 4.814 1.00 0.00 N ATOM 116 CA ARG A 7 -2.690 -0.791 4.300 1.00 0.00 C ATOM 117 C ARG A 7 -2.445 -0.791 2.800 1.00 0.00 C ATOM 118 O ARG A 7 -1.761 -1.665 2.268 1.00 0.00 O ATOM 119 CB ARG A 7 -4.075 -1.358 4.607 1.00 0.00 C ATOM 120 CG ARG A 7 -4.139 -2.141 5.908 1.00 0.00 C ATOM 121 CD ARG A 7 -3.879 -3.622 5.681 1.00 0.00 C ATOM 122 NE ARG A 7 -3.570 -4.321 6.925 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.638 -5.643 7.070 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.001 -6.411 6.050 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.341 -6.198 8.237 1.00 0.00 N ATOM 0 H ARG A 7 -3.411 0.942 5.235 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.948 -1.423 4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.792 -0.538 4.651 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.382 -2.007 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.404 -1.745 6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.119 -2.009 6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.755 -4.077 5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.051 -3.742 4.983 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.285 -3.764 7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.229 -5.989 5.150 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.051 -7.423 6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.060 -5.612 9.024 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.393 -7.211 8.348 1.00 0.00 H new ATOM 139 N LEU A 8 -2.991 0.217 2.125 1.00 0.00 N ATOM 140 CA LEU A 8 -2.812 0.353 0.690 1.00 0.00 C ATOM 141 C LEU A 8 -1.345 0.608 0.384 1.00 0.00 C ATOM 142 O LEU A 8 -0.780 0.025 -0.541 1.00 0.00 O ATOM 143 CB LEU A 8 -3.674 1.494 0.144 1.00 0.00 C ATOM 144 CG LEU A 8 -4.989 1.059 -0.505 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.091 2.064 -0.207 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.811 0.892 -2.007 1.00 0.00 C ATOM 0 H LEU A 8 -3.560 0.949 2.552 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.126 -0.571 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.899 2.181 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.091 2.050 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.279 0.097 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.018 1.737 -0.677 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.236 2.136 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.809 3.040 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.756 0.582 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.497 1.840 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.052 0.134 -2.201 1.00 0.00 H new ATOM 158 N GLU A 9 -0.725 1.473 1.184 1.00 0.00 N ATOM 159 CA GLU A 9 0.685 1.785 1.009 1.00 0.00 C ATOM 160 C GLU A 9 1.529 0.537 1.237 1.00 0.00 C ATOM 161 O GLU A 9 2.611 0.395 0.668 1.00 0.00 O ATOM 162 CB GLU A 9 1.113 2.895 1.972 1.00 0.00 C ATOM 163 CG GLU A 9 2.080 3.894 1.358 1.00 0.00 C ATOM 164 CD GLU A 9 2.595 4.901 2.366 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.637 4.628 2.999 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.958 5.964 2.523 1.00 0.00 O ATOM 0 H GLU A 9 -1.177 1.966 1.954 1.00 0.00 H new ATOM 0 HA GLU A 9 0.839 2.135 -0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.226 3.426 2.318 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.577 2.444 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.923 3.358 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.583 4.422 0.544 1.00 0.00 H new ATOM 173 N LYS A 10 1.019 -0.374 2.065 1.00 0.00 N ATOM 174 CA LYS A 10 1.723 -1.616 2.353 1.00 0.00 C ATOM 175 C LYS A 10 1.718 -2.521 1.126 1.00 0.00 C ATOM 176 O LYS A 10 2.726 -3.146 0.797 1.00 0.00 O ATOM 177 CB LYS A 10 1.076 -2.334 3.540 1.00 0.00 C ATOM 178 CG LYS A 10 1.796 -2.099 4.859 1.00 0.00 C ATOM 179 CD LYS A 10 0.827 -1.712 5.964 1.00 0.00 C ATOM 180 CE LYS A 10 -0.011 -2.900 6.411 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.248 -2.891 7.881 1.00 0.00 N ATOM 0 H LYS A 10 0.125 -0.273 2.545 1.00 0.00 H new ATOM 0 HA LYS A 10 2.755 -1.378 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.042 -2.002 3.636 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.049 -3.404 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.334 -3.002 5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.539 -1.311 4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.382 -1.316 6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.172 -0.915 5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.968 -2.886 5.889 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.492 -3.825 6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.823 -3.717 8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.664 -2.930 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.751 -2.020 8.146 1.00 0.00 H new ATOM 195 N SER A 11 0.574 -2.579 0.451 1.00 0.00 N ATOM 196 CA SER A 11 0.432 -3.400 -0.744 1.00 0.00 C ATOM 197 C SER A 11 1.234 -2.812 -1.901 1.00 0.00 C ATOM 198 O SER A 11 1.768 -3.544 -2.734 1.00 0.00 O ATOM 199 CB SER A 11 -1.042 -3.518 -1.137 1.00 0.00 C ATOM 200 OG SER A 11 -1.308 -4.768 -1.750 1.00 0.00 O ATOM 0 H SER A 11 -0.268 -2.066 0.713 1.00 0.00 H new ATOM 0 HA SER A 11 0.820 -4.394 -0.522 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.668 -3.403 -0.252 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.305 -2.711 -1.821 1.00 0.00 H new ATOM 0 HG SER A 11 -2.257 -4.819 -1.990 1.00 0.00 H new ATOM 206 N PHE A 12 1.313 -1.485 -1.947 1.00 0.00 N ATOM 207 CA PHE A 12 2.051 -0.800 -3.003 1.00 0.00 C ATOM 208 C PHE A 12 3.515 -1.227 -3.008 1.00 0.00 C ATOM 209 O PHE A 12 4.146 -1.299 -4.063 1.00 0.00 O ATOM 210 CB PHE A 12 1.946 0.717 -2.826 1.00 0.00 C ATOM 211 CG PHE A 12 1.508 1.438 -4.069 1.00 0.00 C ATOM 212 CD1 PHE A 12 0.164 1.534 -4.393 1.00 0.00 C ATOM 213 CD2 PHE A 12 2.441 2.018 -4.914 1.00 0.00 C ATOM 214 CE1 PHE A 12 -0.241 2.196 -5.536 1.00 0.00 C ATOM 215 CE2 PHE A 12 2.041 2.681 -6.059 1.00 0.00 C ATOM 216 CZ PHE A 12 0.698 2.771 -6.370 1.00 0.00 C ATOM 0 H PHE A 12 0.876 -0.864 -1.266 1.00 0.00 H new ATOM 0 HA PHE A 12 1.609 -1.077 -3.960 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.241 0.933 -2.023 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.915 1.106 -2.513 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.575 1.086 -3.745 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.492 1.951 -4.675 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.291 2.264 -5.777 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.778 3.128 -6.710 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.383 3.290 -7.263 1.00 0.00 H new ATOM 226 N SER A 13 4.049 -1.511 -1.825 1.00 0.00 N ATOM 227 CA SER A 13 5.439 -1.933 -1.696 1.00 0.00 C ATOM 228 C SER A 13 5.690 -3.212 -2.488 1.00 0.00 C ATOM 229 O SER A 13 6.765 -3.401 -3.058 1.00 0.00 O ATOM 230 CB SER A 13 5.795 -2.151 -0.225 1.00 0.00 C ATOM 231 OG SER A 13 5.815 -0.924 0.483 1.00 0.00 O ATOM 0 H SER A 13 3.541 -1.457 -0.942 1.00 0.00 H new ATOM 0 HA SER A 13 6.073 -1.144 -2.100 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.071 -2.826 0.231 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.770 -2.633 -0.151 1.00 0.00 H new ATOM 0 HG SER A 13 6.043 -1.091 1.421 1.00 0.00 H new ATOM 237 N LYS A 14 4.690 -4.085 -2.521 1.00 0.00 N ATOM 238 CA LYS A 14 4.800 -5.344 -3.247 1.00 0.00 C ATOM 239 C LYS A 14 4.912 -5.095 -4.748 1.00 0.00 C ATOM 240 O LYS A 14 5.499 -5.894 -5.477 1.00 0.00 O ATOM 241 CB LYS A 14 3.591 -6.235 -2.953 1.00 0.00 C ATOM 242 CG LYS A 14 3.708 -7.007 -1.649 1.00 0.00 C ATOM 243 CD LYS A 14 2.437 -6.903 -0.820 1.00 0.00 C ATOM 244 CE LYS A 14 2.726 -7.049 0.665 1.00 0.00 C ATOM 245 NZ LYS A 14 3.819 -6.141 1.110 1.00 0.00 N ATOM 0 H LYS A 14 3.794 -3.944 -2.054 1.00 0.00 H new ATOM 0 HA LYS A 14 5.704 -5.852 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.694 -5.617 -2.921 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.462 -6.941 -3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.918 -8.055 -1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.551 -6.624 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.958 -5.942 -1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.734 -7.675 -1.132 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.821 -6.834 1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.001 -8.081 0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.677 -5.890 2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.735 -6.621 1.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.810 -5.277 0.531 1.00 0.00 H new ATOM 259 N ILE A 15 4.345 -3.981 -5.202 1.00 0.00 N ATOM 260 CA ILE A 15 4.383 -3.626 -6.615 1.00 0.00 C ATOM 261 C ILE A 15 5.755 -3.093 -7.011 1.00 0.00 C ATOM 262 O ILE A 15 6.177 -3.231 -8.159 1.00 0.00 O ATOM 263 CB ILE A 15 3.315 -2.570 -6.958 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.956 -2.984 -6.389 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.228 -2.374 -8.464 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.882 -1.933 -6.565 1.00 0.00 C ATOM 0 H ILE A 15 3.854 -3.310 -4.611 1.00 0.00 H new ATOM 0 HA ILE A 15 4.175 -4.537 -7.176 1.00 0.00 H new ATOM 0 HB ILE A 15 3.604 -1.622 -6.505 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.634 -3.906 -6.873 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.067 -3.204 -5.327 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.469 -1.625 -8.690 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.193 -2.039 -8.844 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.959 -3.318 -8.939 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.054 -2.294 -6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.183 -1.017 -6.057 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.742 -1.730 -7.627 1.00 0.00 H new ATOM 278 N GLN A 16 6.450 -2.483 -6.054 1.00 0.00 N ATOM 279 CA GLN A 16 7.777 -1.930 -6.306 1.00 0.00 C ATOM 280 C GLN A 16 8.719 -2.999 -6.853 1.00 0.00 C ATOM 281 O GLN A 16 9.636 -2.700 -7.618 1.00 0.00 O ATOM 282 CB GLN A 16 8.355 -1.330 -5.023 1.00 0.00 C ATOM 283 CG GLN A 16 8.058 0.151 -4.856 1.00 0.00 C ATOM 284 CD GLN A 16 9.254 1.025 -5.178 1.00 0.00 C ATOM 285 OE1 GLN A 16 9.457 1.421 -6.326 1.00 0.00 O ATOM 286 NE2 GLN A 16 10.054 1.332 -4.164 1.00 0.00 N ATOM 0 H GLN A 16 6.116 -2.359 -5.098 1.00 0.00 H new ATOM 0 HA GLN A 16 7.679 -1.143 -7.054 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.954 -1.871 -4.166 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.435 -1.478 -5.017 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.226 0.426 -5.504 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.739 0.341 -3.831 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.848 0.982 -3.228 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.874 1.918 -4.321 1.00 0.00 H new ATOM 295 N ASN A 17 8.485 -4.245 -6.456 1.00 0.00 N ATOM 296 CA ASN A 17 9.312 -5.359 -6.907 1.00 0.00 C ATOM 297 C ASN A 17 9.105 -5.622 -8.395 1.00 0.00 C ATOM 298 O ASN A 17 10.023 -6.053 -9.093 1.00 0.00 O ATOM 299 CB ASN A 17 8.988 -6.620 -6.104 1.00 0.00 C ATOM 300 CG ASN A 17 10.206 -7.496 -5.886 1.00 0.00 C ATOM 301 OD1 ASN A 17 10.775 -7.528 -4.795 1.00 0.00 O ATOM 302 ND2 ASN A 17 10.613 -8.213 -6.927 1.00 0.00 N ATOM 0 H ASN A 17 7.730 -4.509 -5.823 1.00 0.00 H new ATOM 0 HA ASN A 17 10.357 -5.093 -6.745 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.571 -6.335 -5.138 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.221 -7.192 -6.626 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.427 -8.821 -6.840 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.111 -8.156 -7.813 1.00 0.00 H new ATOM 309 N ASP A 18 7.892 -5.361 -8.873 1.00 0.00 N ATOM 310 CA ASP A 18 7.564 -5.570 -10.278 1.00 0.00 C ATOM 311 C ASP A 18 8.139 -4.454 -11.143 1.00 0.00 C ATOM 312 O ASP A 18 8.509 -4.676 -12.296 1.00 0.00 O ATOM 313 CB ASP A 18 6.047 -5.646 -10.463 1.00 0.00 C ATOM 314 CG ASP A 18 5.535 -7.073 -10.461 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.095 -7.905 -11.204 1.00 0.00 O ATOM 316 OD2 ASP A 18 4.574 -7.358 -9.716 1.00 0.00 O ATOM 0 H ASP A 18 7.121 -5.005 -8.308 1.00 0.00 H new ATOM 0 HA ASP A 18 8.009 -6.514 -10.593 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.558 -5.086 -9.666 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.774 -5.166 -11.403 1.00 0.00 H new ATOM 321 N LYS A 19 8.212 -3.253 -10.579 1.00 0.00 N ATOM 322 CA LYS A 19 8.744 -2.102 -11.299 1.00 0.00 C ATOM 323 C LYS A 19 10.197 -2.334 -11.699 1.00 0.00 C ATOM 324 O LYS A 19 11.012 -2.777 -10.890 1.00 0.00 O ATOM 325 CB LYS A 19 8.635 -0.841 -10.439 1.00 0.00 C ATOM 326 CG LYS A 19 7.223 -0.557 -9.952 1.00 0.00 C ATOM 327 CD LYS A 19 6.418 0.214 -10.988 1.00 0.00 C ATOM 328 CE LYS A 19 5.197 -0.569 -11.445 1.00 0.00 C ATOM 329 NZ LYS A 19 5.570 -1.733 -12.295 1.00 0.00 N ATOM 0 H LYS A 19 7.910 -3.052 -9.626 1.00 0.00 H new ATOM 0 HA LYS A 19 8.154 -1.968 -12.205 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.295 -0.941 -9.577 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.991 0.013 -11.015 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.720 -1.497 -9.725 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.265 0.014 -9.024 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.102 1.169 -10.567 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.050 0.438 -11.847 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.643 -0.918 -10.574 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.531 0.090 -12.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.709 -2.170 -12.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.177 -1.412 -13.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.084 -2.431 -11.721 1.00 0.00 H new HETATM 343 N NH2 A 20 10.519 -2.034 -12.952 1.00 0.00 N TER 346 NH2 A 20