USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 191 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+ -113:sc= 0.033 (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+ 142:sc= 0.377 (180deg=0.00943) USER MOD Single : A 10 LYS NZ :NH3+ -128:sc= -0.9 (180deg=-2.97!) 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 17 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.296 8.892 -10.623 1.00 0.00 N ATOM 2 CA ALA A 1 -6.833 9.055 -10.828 1.00 0.00 C ATOM 3 C ALA A 1 -6.195 7.746 -11.280 1.00 0.00 C ATOM 4 O ALA A 1 -6.675 6.662 -10.949 1.00 0.00 O ATOM 5 CB ALA A 1 -6.175 9.548 -9.548 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.810 9.449 -11.335 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.550 7.888 -10.718 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.553 9.225 -9.672 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.680 9.795 -11.613 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.103 9.663 -9.711 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.605 10.509 -9.265 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.345 8.825 -8.750 1.00 0.00 H new ATOM 13 N LYS A 2 -5.109 7.855 -12.039 1.00 0.00 N ATOM 14 CA LYS A 2 -4.404 6.679 -12.537 1.00 0.00 C ATOM 15 C LYS A 2 -3.210 6.342 -11.650 1.00 0.00 C ATOM 16 O LYS A 2 -2.151 5.949 -12.139 1.00 0.00 O ATOM 17 CB LYS A 2 -3.937 6.910 -13.976 1.00 0.00 C ATOM 18 CG LYS A 2 -2.910 8.023 -14.112 1.00 0.00 C ATOM 19 CD LYS A 2 -2.931 8.632 -15.505 1.00 0.00 C ATOM 20 CE LYS A 2 -2.721 10.137 -15.458 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.315 10.512 -15.774 1.00 0.00 N ATOM 0 H LYS A 2 -4.698 8.745 -12.322 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.096 5.837 -12.517 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.511 5.985 -14.364 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.802 7.147 -14.596 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.111 8.798 -13.372 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.916 7.630 -13.900 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.153 8.174 -16.115 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.884 8.411 -15.985 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.393 10.620 -16.167 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.982 10.509 -14.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.214 11.546 -15.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.675 10.072 -15.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.073 10.180 -16.729 1.00 0.00 H new ATOM 35 N LYS A 3 -3.388 6.500 -10.342 1.00 0.00 N ATOM 36 CA LYS A 3 -2.324 6.212 -9.387 1.00 0.00 C ATOM 37 C LYS A 3 -2.881 5.615 -8.111 1.00 0.00 C ATOM 38 O LYS A 3 -2.381 5.876 -7.018 1.00 0.00 O ATOM 39 CB LYS A 3 -1.524 7.477 -9.073 1.00 0.00 C ATOM 40 CG LYS A 3 -0.180 7.199 -8.421 1.00 0.00 C ATOM 41 CD LYS A 3 0.250 8.345 -7.520 1.00 0.00 C ATOM 42 CE LYS A 3 1.212 7.875 -6.441 1.00 0.00 C ATOM 43 NZ LYS A 3 2.194 8.932 -6.072 1.00 0.00 N ATOM 0 H LYS A 3 -4.258 6.825 -9.920 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.657 5.480 -9.843 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.363 8.034 -9.996 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.113 8.116 -8.415 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.240 6.280 -7.838 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.573 7.039 -9.192 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.725 9.122 -8.119 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.628 8.793 -7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.648 7.579 -5.556 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.745 6.991 -6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.831 8.571 -5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.750 9.197 -6.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.687 9.767 -5.714 1.00 0.00 H new ATOM 57 N VAL A 4 -3.877 4.752 -8.265 1.00 0.00 N ATOM 58 CA VAL A 4 -4.444 4.054 -7.122 1.00 0.00 C ATOM 59 C VAL A 4 -3.362 3.151 -6.546 1.00 0.00 C ATOM 60 O VAL A 4 -3.459 2.654 -5.425 1.00 0.00 O ATOM 61 CB VAL A 4 -5.676 3.212 -7.509 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.316 2.197 -8.583 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.260 2.521 -6.285 1.00 0.00 C ATOM 0 H VAL A 4 -4.305 4.521 -9.162 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.779 4.788 -6.389 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.435 3.881 -7.915 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.199 1.613 -8.842 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.953 2.718 -9.469 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.538 1.532 -8.209 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.129 1.932 -6.580 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.509 1.865 -5.845 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.561 3.271 -5.553 1.00 0.00 H new ATOM 73 N PHE A 5 -2.312 2.979 -7.349 1.00 0.00 N ATOM 74 CA PHE A 5 -1.153 2.184 -7.001 1.00 0.00 C ATOM 75 C PHE A 5 -0.662 2.504 -5.599 1.00 0.00 C ATOM 76 O PHE A 5 -0.065 1.666 -4.924 1.00 0.00 O ATOM 77 CB PHE A 5 -0.055 2.462 -8.031 1.00 0.00 C ATOM 78 CG PHE A 5 1.118 1.528 -7.939 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.935 0.156 -8.010 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.403 2.022 -7.781 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.012 -0.705 -7.925 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.484 1.165 -7.696 1.00 0.00 C ATOM 83 CZ PHE A 5 3.288 -0.200 -7.768 1.00 0.00 C ATOM 0 H PHE A 5 -2.250 3.400 -8.276 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.422 1.128 -7.012 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.483 2.394 -9.031 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.298 3.486 -7.904 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.060 -0.244 -8.133 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.562 3.089 -7.724 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.856 -1.772 -7.981 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.481 1.562 -7.573 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.131 -0.872 -7.702 1.00 0.00 H new ATOM 93 N LYS A 6 -0.933 3.720 -5.172 1.00 0.00 N ATOM 94 CA LYS A 6 -0.541 4.174 -3.846 1.00 0.00 C ATOM 95 C LYS A 6 -1.304 3.401 -2.782 1.00 0.00 C ATOM 96 O LYS A 6 -0.753 3.050 -1.738 1.00 0.00 O ATOM 97 CB LYS A 6 -0.798 5.674 -3.694 1.00 0.00 C ATOM 98 CG LYS A 6 -0.287 6.250 -2.383 1.00 0.00 C ATOM 99 CD LYS A 6 1.150 6.731 -2.508 1.00 0.00 C ATOM 100 CE LYS A 6 2.127 5.566 -2.528 1.00 0.00 C ATOM 101 NZ LYS A 6 3.376 5.876 -1.779 1.00 0.00 N ATOM 0 H LYS A 6 -1.427 4.419 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 6 0.526 3.992 -3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.324 6.201 -4.522 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.869 5.860 -3.770 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.924 7.080 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.352 5.493 -1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.261 7.316 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.387 7.392 -1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.652 4.686 -2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.375 5.318 -3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.693 5.028 -1.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.116 6.174 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.193 6.643 -1.100 1.00 0.00 H new ATOM 115 N ARG A 7 -2.576 3.124 -3.059 1.00 0.00 N ATOM 116 CA ARG A 7 -3.406 2.375 -2.127 1.00 0.00 C ATOM 117 C ARG A 7 -2.821 0.987 -1.903 1.00 0.00 C ATOM 118 O ARG A 7 -2.840 0.466 -0.788 1.00 0.00 O ATOM 119 CB ARG A 7 -4.837 2.257 -2.651 1.00 0.00 C ATOM 120 CG ARG A 7 -5.726 3.427 -2.264 1.00 0.00 C ATOM 121 CD ARG A 7 -6.181 3.324 -0.817 1.00 0.00 C ATOM 122 NE ARG A 7 -7.326 2.429 -0.666 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.580 2.776 -0.947 1.00 0.00 C ATOM 124 NH1 ARG A 7 -8.855 3.996 -1.392 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.563 1.901 -0.783 1.00 0.00 N ATOM 0 H ARG A 7 -3.050 3.406 -3.917 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.427 2.913 -1.179 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.811 2.175 -3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.279 1.335 -2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.184 4.361 -2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.596 3.457 -2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.356 2.964 -0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.445 4.315 -0.448 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.154 1.483 -0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.103 4.673 -1.520 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.818 4.256 -1.606 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.358 0.962 -0.441 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.524 2.167 -0.998 1.00 0.00 H new ATOM 139 N LEU A 8 -2.291 0.396 -2.971 1.00 0.00 N ATOM 140 CA LEU A 8 -1.690 -0.927 -2.885 1.00 0.00 C ATOM 141 C LEU A 8 -0.486 -0.897 -1.954 1.00 0.00 C ATOM 142 O LEU A 8 -0.316 -1.780 -1.114 1.00 0.00 O ATOM 143 CB LEU A 8 -1.277 -1.421 -4.274 1.00 0.00 C ATOM 144 CG LEU A 8 -1.948 -2.719 -4.725 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.462 -2.572 -4.704 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.468 -3.112 -6.114 1.00 0.00 C ATOM 0 H LEU A 8 -2.267 0.813 -3.902 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.429 -1.618 -2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.502 -0.642 -5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.197 -1.565 -4.285 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.670 -3.510 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.923 -3.505 -5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.791 -2.337 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.759 -1.768 -5.377 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.956 -4.038 -6.419 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.716 -2.321 -6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.388 -3.259 -6.098 1.00 0.00 H new ATOM 158 N GLU A 9 0.339 0.136 -2.096 1.00 0.00 N ATOM 159 CA GLU A 9 1.513 0.284 -1.250 1.00 0.00 C ATOM 160 C GLU A 9 1.086 0.502 0.196 1.00 0.00 C ATOM 161 O GLU A 9 1.802 0.138 1.129 1.00 0.00 O ATOM 162 CB GLU A 9 2.376 1.454 -1.728 1.00 0.00 C ATOM 163 CG GLU A 9 3.868 1.212 -1.571 1.00 0.00 C ATOM 164 CD GLU A 9 4.608 2.437 -1.071 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.998 3.238 -0.333 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.798 2.594 -1.417 1.00 0.00 O ATOM 0 H GLU A 9 0.215 0.878 -2.785 1.00 0.00 H new ATOM 0 HA GLU A 9 2.106 -0.629 -1.313 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.157 1.652 -2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.101 2.349 -1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.027 0.387 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.286 0.906 -2.530 1.00 0.00 H new ATOM 173 N LYS A 10 -0.095 1.088 0.371 1.00 0.00 N ATOM 174 CA LYS A 10 -0.630 1.342 1.699 1.00 0.00 C ATOM 175 C LYS A 10 -0.994 0.028 2.378 1.00 0.00 C ATOM 176 O LYS A 10 -0.745 -0.156 3.569 1.00 0.00 O ATOM 177 CB LYS A 10 -1.858 2.252 1.616 1.00 0.00 C ATOM 178 CG LYS A 10 -1.570 3.696 1.989 1.00 0.00 C ATOM 179 CD LYS A 10 -2.848 4.513 2.080 1.00 0.00 C ATOM 180 CE LYS A 10 -3.626 4.189 3.345 1.00 0.00 C ATOM 181 NZ LYS A 10 -4.537 3.026 3.156 1.00 0.00 N ATOM 0 H LYS A 10 -0.698 1.395 -0.392 1.00 0.00 H new ATOM 0 HA LYS A 10 0.134 1.845 2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.256 2.220 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.634 1.863 2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.047 3.729 2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.906 4.139 1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.604 5.575 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.471 4.315 1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.929 3.976 4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.208 5.060 3.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.497 3.284 3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.552 2.757 2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.198 2.224 3.724 1.00 0.00 H new ATOM 195 N LEU A 11 -1.576 -0.891 1.609 1.00 0.00 N ATOM 196 CA LEU A 11 -1.958 -2.191 2.146 1.00 0.00 C ATOM 197 C LEU A 11 -0.726 -3.014 2.486 1.00 0.00 C ATOM 198 O LEU A 11 -0.775 -3.911 3.328 1.00 0.00 O ATOM 199 CB LEU A 11 -2.846 -2.946 1.154 1.00 0.00 C ATOM 200 CG LEU A 11 -4.347 -2.687 1.302 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.801 -1.610 0.329 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.135 -3.970 1.084 1.00 0.00 C ATOM 0 H LEU A 11 -1.791 -0.759 0.621 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.526 -2.026 3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.544 -2.677 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.664 -4.015 1.267 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.536 -2.336 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.871 -1.439 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.261 -0.685 0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.597 -1.933 -0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.200 -3.766 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.940 -4.351 0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.831 -4.714 1.821 1.00 0.00 H new ATOM 214 N PHE A 12 0.382 -2.686 1.842 1.00 0.00 N ATOM 215 CA PHE A 12 1.639 -3.376 2.090 1.00 0.00 C ATOM 216 C PHE A 12 2.234 -2.899 3.407 1.00 0.00 C ATOM 217 O PHE A 12 2.897 -3.657 4.115 1.00 0.00 O ATOM 218 CB PHE A 12 2.624 -3.133 0.945 1.00 0.00 C ATOM 219 CG PHE A 12 3.526 -4.302 0.671 1.00 0.00 C ATOM 220 CD1 PHE A 12 3.038 -5.439 0.047 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.861 -4.265 1.038 1.00 0.00 C ATOM 222 CE1 PHE A 12 3.865 -6.517 -0.206 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.694 -5.339 0.787 1.00 0.00 C ATOM 224 CZ PHE A 12 5.195 -6.467 0.164 1.00 0.00 C ATOM 0 H PHE A 12 0.437 -1.946 1.143 1.00 0.00 H new ATOM 0 HA PHE A 12 1.445 -4.447 2.151 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.065 -2.896 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.234 -2.261 1.180 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.999 -5.483 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.256 -3.386 1.526 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.472 -7.397 -0.692 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.733 -5.297 1.077 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.843 -7.308 -0.033 1.00 0.00 H new ATOM 234 N SER A 13 1.972 -1.637 3.737 1.00 0.00 N ATOM 235 CA SER A 13 2.461 -1.059 4.978 1.00 0.00 C ATOM 236 C SER A 13 1.814 -1.758 6.166 1.00 0.00 C ATOM 237 O SER A 13 2.423 -1.896 7.227 1.00 0.00 O ATOM 238 CB SER A 13 2.163 0.441 5.024 1.00 0.00 C ATOM 239 OG SER A 13 2.486 1.063 3.792 1.00 0.00 O ATOM 0 H SER A 13 1.424 -0.998 3.161 1.00 0.00 H new ATOM 0 HA SER A 13 3.541 -1.199 5.027 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.108 0.599 5.249 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.733 0.904 5.829 1.00 0.00 H new ATOM 0 HG SER A 13 2.285 2.021 3.846 1.00 0.00 H new ATOM 245 N LYS A 14 0.574 -2.207 5.977 1.00 0.00 N ATOM 246 CA LYS A 14 -0.151 -2.902 7.031 1.00 0.00 C ATOM 247 C LYS A 14 0.548 -4.210 7.383 1.00 0.00 C ATOM 248 O LYS A 14 0.687 -4.553 8.557 1.00 0.00 O ATOM 249 CB LYS A 14 -1.595 -3.173 6.599 1.00 0.00 C ATOM 250 CG LYS A 14 -2.629 -2.453 7.451 1.00 0.00 C ATOM 251 CD LYS A 14 -3.255 -1.286 6.703 1.00 0.00 C ATOM 252 CE LYS A 14 -3.457 -0.085 7.612 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.041 1.073 6.880 1.00 0.00 N ATOM 0 H LYS A 14 0.055 -2.101 5.106 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.167 -2.265 7.916 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.718 -2.870 5.559 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.784 -4.246 6.642 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.408 -3.155 7.749 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.159 -2.090 8.365 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.617 -1.006 5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.214 -1.593 6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.113 -0.361 8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.501 0.206 8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.163 1.872 7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.403 1.353 6.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.965 0.804 6.486 1.00 0.00 H new ATOM 267 N ILE A 15 0.997 -4.931 6.360 1.00 0.00 N ATOM 268 CA ILE A 15 1.693 -6.192 6.575 1.00 0.00 C ATOM 269 C ILE A 15 3.011 -5.951 7.296 1.00 0.00 C ATOM 270 O ILE A 15 3.458 -6.778 8.091 1.00 0.00 O ATOM 271 CB ILE A 15 1.964 -6.926 5.247 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.676 -7.043 4.430 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.555 -8.303 5.513 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.860 -7.757 3.108 1.00 0.00 C ATOM 0 H ILE A 15 0.892 -4.665 5.381 1.00 0.00 H new ATOM 0 HA ILE A 15 1.047 -6.820 7.188 1.00 0.00 H new ATOM 0 HB ILE A 15 2.686 -6.347 4.671 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.071 -7.574 5.019 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.283 -6.044 4.242 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.741 -8.809 4.565 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.493 -8.197 6.058 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.855 -8.891 6.107 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.094 -7.803 2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.583 -7.215 2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.224 -8.769 3.288 1.00 0.00 H new ATOM 286 N TRP A 16 3.621 -4.802 7.024 1.00 0.00 N ATOM 287 CA TRP A 16 4.880 -4.441 7.660 1.00 0.00 C ATOM 288 C TRP A 16 4.647 -4.027 9.107 1.00 0.00 C ATOM 289 O TRP A 16 5.573 -4.013 9.919 1.00 0.00 O ATOM 290 CB TRP A 16 5.564 -3.309 6.890 1.00 0.00 C ATOM 291 CG TRP A 16 7.053 -3.285 7.059 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.857 -4.333 7.408 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.917 -2.156 6.887 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.167 -3.924 7.463 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.230 -2.592 7.148 1.00 0.00 C ATOM 296 CE3 TRP A 16 7.708 -0.819 6.538 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.327 -1.738 7.070 1.00 0.00 C ATOM 298 CZ3 TRP A 16 8.798 0.028 6.461 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.093 -0.434 6.725 1.00 0.00 C ATOM 0 H TRP A 16 3.264 -4.107 6.369 1.00 0.00 H new ATOM 0 HA TRP A 16 5.533 -5.314 7.648 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.328 -3.407 5.830 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.153 -2.355 7.221 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.513 -5.336 7.611 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.963 -4.516 7.700 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.713 -0.454 6.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.327 -2.092 7.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.648 1.063 6.193 1.00 0.00 H new ATOM 0 HH2 TRP A 16 10.924 0.252 6.655 1.00 0.00 H new ATOM 310 N ASN A 17 3.400 -3.704 9.422 1.00 0.00 N ATOM 311 CA ASN A 17 3.030 -3.302 10.772 1.00 0.00 C ATOM 312 C ASN A 17 2.827 -4.529 11.653 1.00 0.00 C ATOM 313 O ASN A 17 3.062 -4.485 12.861 1.00 0.00 O ATOM 314 CB ASN A 17 1.753 -2.459 10.746 1.00 0.00 C ATOM 315 CG ASN A 17 2.044 -0.973 10.658 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.731 -0.516 9.745 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.521 -0.211 11.612 1.00 0.00 N ATOM 0 H ASN A 17 2.625 -3.713 8.759 1.00 0.00 H new ATOM 0 HA ASN A 17 3.839 -2.701 11.187 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.141 -2.758 9.895 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.170 -2.660 11.645 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.683 0.796 11.607 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.957 -0.633 12.350 1.00 0.00 H new ATOM 324 N ASP A 18 2.392 -5.627 11.039 1.00 0.00 N ATOM 325 CA ASP A 18 2.162 -6.869 11.766 1.00 0.00 C ATOM 326 C ASP A 18 3.470 -7.628 11.971 1.00 0.00 C ATOM 327 O ASP A 18 3.622 -8.369 12.942 1.00 0.00 O ATOM 328 CB ASP A 18 1.162 -7.748 11.013 1.00 0.00 C ATOM 329 CG ASP A 18 -0.206 -7.102 10.900 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.497 -6.186 11.697 1.00 0.00 O ATOM 331 OD2 ASP A 18 -0.985 -7.513 10.015 1.00 0.00 O ATOM 0 H ASP A 18 2.192 -5.680 10.040 1.00 0.00 H new ATOM 0 HA ASP A 18 1.750 -6.618 12.743 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.546 -7.957 10.014 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.067 -8.706 11.525 1.00 0.00 H new ATOM 336 N LYS A 19 4.412 -7.438 11.052 1.00 0.00 N ATOM 337 CA LYS A 19 5.706 -8.106 11.135 1.00 0.00 C ATOM 338 C LYS A 19 6.651 -7.349 12.062 1.00 0.00 C ATOM 339 O LYS A 19 6.278 -6.337 12.656 1.00 0.00 O ATOM 340 CB LYS A 19 6.327 -8.233 9.742 1.00 0.00 C ATOM 341 CG LYS A 19 6.879 -9.619 9.447 1.00 0.00 C ATOM 342 CD LYS A 19 8.399 -9.618 9.390 1.00 0.00 C ATOM 343 CE LYS A 19 8.904 -9.758 7.963 1.00 0.00 C ATOM 344 NZ LYS A 19 8.577 -8.563 7.137 1.00 0.00 N ATOM 0 H LYS A 19 4.303 -6.828 10.242 1.00 0.00 H new ATOM 0 HA LYS A 19 5.548 -9.103 11.546 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.575 -7.984 8.994 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.130 -7.502 9.643 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.544 -10.315 10.216 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.479 -9.976 8.498 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.780 -8.693 9.822 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.787 -10.436 9.996 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.984 -9.907 7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.464 -10.645 7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.939 -8.699 6.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.545 -8.435 7.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.018 -7.720 7.556 1.00 0.00 H new HETATM 358 N NH2 A 20 7.877 -7.843 12.186 1.00 0.00 N TER 361 NH2 A 20