USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=1 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+ 180:sc= 0 (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 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) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.088 8.909 -13.536 1.00 0.00 N ATOM 2 CA ALA A 1 -6.802 8.721 -12.089 1.00 0.00 C ATOM 3 C ALA A 1 -6.562 7.250 -11.765 1.00 0.00 C ATOM 4 O ALA A 1 -7.254 6.665 -10.931 1.00 0.00 O ATOM 5 CB ALA A 1 -7.949 9.268 -11.252 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.248 9.918 -13.730 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.279 8.572 -14.096 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.938 8.368 -13.795 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.893 9.272 -11.846 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.728 9.125 -10.194 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.073 10.332 -11.456 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.868 8.740 -11.505 1.00 0.00 H new ATOM 13 N LYS A 2 -5.575 6.656 -12.429 1.00 0.00 N ATOM 14 CA LYS A 2 -5.244 5.253 -12.211 1.00 0.00 C ATOM 15 C LYS A 2 -4.036 5.115 -11.289 1.00 0.00 C ATOM 16 O LYS A 2 -3.257 4.169 -11.409 1.00 0.00 O ATOM 17 CB LYS A 2 -4.968 4.558 -13.547 1.00 0.00 C ATOM 18 CG LYS A 2 -5.755 3.272 -13.736 1.00 0.00 C ATOM 19 CD LYS A 2 -5.839 2.881 -15.203 1.00 0.00 C ATOM 20 CE LYS A 2 -7.221 2.358 -15.562 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.373 2.155 -17.029 1.00 0.00 N ATOM 0 H LYS A 2 -4.991 7.125 -13.122 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.098 4.774 -11.732 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.207 5.243 -14.360 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.903 4.337 -13.619 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.283 2.469 -13.171 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.760 3.397 -13.333 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.603 3.744 -15.825 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.092 2.118 -15.421 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.398 1.415 -15.045 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.977 3.061 -15.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.328 1.798 -17.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.229 3.060 -17.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.668 1.465 -17.359 1.00 0.00 H new ATOM 35 N LYS A 3 -3.885 6.063 -10.370 1.00 0.00 N ATOM 36 CA LYS A 3 -2.772 6.043 -9.429 1.00 0.00 C ATOM 37 C LYS A 3 -3.215 5.549 -8.067 1.00 0.00 C ATOM 38 O LYS A 3 -2.720 6.002 -7.035 1.00 0.00 O ATOM 39 CB LYS A 3 -2.139 7.430 -9.309 1.00 0.00 C ATOM 40 CG LYS A 3 -0.733 7.410 -8.732 1.00 0.00 C ATOM 41 CD LYS A 3 0.216 8.283 -9.537 1.00 0.00 C ATOM 42 CE LYS A 3 -0.099 9.760 -9.360 1.00 0.00 C ATOM 43 NZ LYS A 3 1.137 10.584 -9.259 1.00 0.00 N ATOM 0 H LYS A 3 -4.519 6.854 -10.257 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.024 5.351 -9.816 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.111 7.894 -10.295 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.772 8.056 -8.680 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.758 7.756 -7.699 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.360 6.386 -8.716 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.243 8.089 -9.226 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.148 8.019 -10.592 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.698 10.107 -10.202 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.701 9.898 -8.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.879 11.584 -9.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.697 10.271 -8.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.700 10.473 -10.127 1.00 0.00 H new ATOM 57 N VAL A 4 -4.103 4.564 -8.075 1.00 0.00 N ATOM 58 CA VAL A 4 -4.551 3.951 -6.835 1.00 0.00 C ATOM 59 C VAL A 4 -3.363 3.224 -6.217 1.00 0.00 C ATOM 60 O VAL A 4 -3.378 2.828 -5.052 1.00 0.00 O ATOM 61 CB VAL A 4 -5.708 2.958 -7.067 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.296 1.873 -8.050 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.165 2.349 -5.749 1.00 0.00 C ATOM 0 H VAL A 4 -4.524 4.176 -8.919 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.926 4.729 -6.170 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.547 3.505 -7.498 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.127 1.183 -8.200 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.027 2.329 -9.003 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.439 1.329 -7.653 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.982 1.651 -5.934 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.333 1.819 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.508 3.140 -5.082 1.00 0.00 H new ATOM 73 N PHE A 5 -2.323 3.083 -7.041 1.00 0.00 N ATOM 74 CA PHE A 5 -1.076 2.444 -6.667 1.00 0.00 C ATOM 75 C PHE A 5 -0.605 2.888 -5.292 1.00 0.00 C ATOM 76 O PHE A 5 0.073 2.149 -4.579 1.00 0.00 O ATOM 77 CB PHE A 5 -0.028 2.786 -7.730 1.00 0.00 C ATOM 78 CG PHE A 5 1.273 2.054 -7.562 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.290 0.697 -7.286 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.479 2.726 -7.680 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.487 0.022 -7.131 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.679 2.057 -7.525 1.00 0.00 C ATOM 83 CZ PHE A 5 3.682 0.704 -7.251 1.00 0.00 C ATOM 0 H PHE A 5 -2.332 3.419 -8.004 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.228 1.366 -6.614 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.437 2.559 -8.715 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.164 3.859 -7.704 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.358 0.160 -7.191 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.482 3.784 -7.895 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.487 -1.036 -6.917 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.613 2.592 -7.618 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.618 0.179 -7.131 1.00 0.00 H new ATOM 93 N LYS A 6 -0.983 4.095 -4.932 1.00 0.00 N ATOM 94 CA LYS A 6 -0.621 4.660 -3.639 1.00 0.00 C ATOM 95 C LYS A 6 -1.311 3.894 -2.520 1.00 0.00 C ATOM 96 O LYS A 6 -0.696 3.570 -1.505 1.00 0.00 O ATOM 97 CB LYS A 6 -0.999 6.142 -3.577 1.00 0.00 C ATOM 98 CG LYS A 6 -0.372 6.882 -2.406 1.00 0.00 C ATOM 99 CD LYS A 6 -1.238 8.048 -1.957 1.00 0.00 C ATOM 100 CE LYS A 6 -0.415 9.111 -1.247 1.00 0.00 C ATOM 101 NZ LYS A 6 0.256 10.029 -2.208 1.00 0.00 N ATOM 0 H LYS A 6 -1.545 4.712 -5.518 1.00 0.00 H new ATOM 0 HA LYS A 6 0.458 4.573 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.695 6.625 -4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.084 6.229 -3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.228 6.193 -1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.614 7.248 -2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.735 8.488 -2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.020 7.686 -1.290 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.061 9.688 -0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.336 8.630 -0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.807 10.739 -1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.892 9.483 -2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.461 10.508 -2.789 1.00 0.00 H new ATOM 115 N ARG A 7 -2.590 3.594 -2.720 1.00 0.00 N ATOM 116 CA ARG A 7 -3.354 2.849 -1.731 1.00 0.00 C ATOM 117 C ARG A 7 -2.757 1.461 -1.548 1.00 0.00 C ATOM 118 O ARG A 7 -2.744 0.917 -0.444 1.00 0.00 O ATOM 119 CB ARG A 7 -4.818 2.735 -2.154 1.00 0.00 C ATOM 120 CG ARG A 7 -5.621 4.003 -1.914 1.00 0.00 C ATOM 121 CD ARG A 7 -5.838 4.253 -0.430 1.00 0.00 C ATOM 122 NE ARG A 7 -7.171 3.840 0.005 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.747 4.260 1.129 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.113 5.102 1.934 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.963 3.836 1.448 1.00 0.00 N ATOM 0 H ARG A 7 -3.116 3.855 -3.554 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.308 3.386 -0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.863 2.482 -3.213 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.282 1.913 -1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.101 4.853 -2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.586 3.924 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.085 3.711 0.143 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.699 5.313 -0.217 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.690 3.192 -0.587 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.178 5.432 1.693 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.560 5.420 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.455 3.189 0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.405 4.157 2.309 1.00 0.00 H new ATOM 139 N LEU A 8 -2.251 0.896 -2.642 1.00 0.00 N ATOM 140 CA LEU A 8 -1.640 -0.424 -2.601 1.00 0.00 C ATOM 141 C LEU A 8 -0.381 -0.393 -1.746 1.00 0.00 C ATOM 142 O LEU A 8 -0.098 -1.334 -1.005 1.00 0.00 O ATOM 143 CB LEU A 8 -1.306 -0.903 -4.015 1.00 0.00 C ATOM 144 CG LEU A 8 -1.548 -2.392 -4.267 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.028 -2.719 -4.148 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.020 -2.792 -5.636 1.00 0.00 C ATOM 0 H LEU A 8 -2.253 1.333 -3.564 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.350 -1.122 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.899 -0.328 -4.727 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.259 -0.681 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.009 -2.962 -3.510 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.181 -3.783 -4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.377 -2.469 -3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.589 -2.140 -4.882 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.200 -3.855 -5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.531 -2.215 -6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.051 -2.594 -5.685 1.00 0.00 H new ATOM 158 N GLU A 9 0.365 0.704 -1.842 1.00 0.00 N ATOM 159 CA GLU A 9 1.583 0.859 -1.061 1.00 0.00 C ATOM 160 C GLU A 9 1.242 0.994 0.416 1.00 0.00 C ATOM 161 O GLU A 9 2.012 0.580 1.283 1.00 0.00 O ATOM 162 CB GLU A 9 2.374 2.080 -1.537 1.00 0.00 C ATOM 163 CG GLU A 9 3.512 1.735 -2.484 1.00 0.00 C ATOM 164 CD GLU A 9 4.102 2.958 -3.156 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.552 3.874 -2.435 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.116 3.001 -4.405 1.00 0.00 O ATOM 0 H GLU A 9 0.147 1.493 -2.450 1.00 0.00 H new ATOM 0 HA GLU A 9 2.202 -0.027 -1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.694 2.771 -2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.779 2.601 -0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.295 1.216 -1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.149 1.046 -3.246 1.00 0.00 H new ATOM 173 N LYS A 10 0.073 1.564 0.696 1.00 0.00 N ATOM 174 CA LYS A 10 -0.379 1.737 2.067 1.00 0.00 C ATOM 175 C LYS A 10 -0.727 0.386 2.675 1.00 0.00 C ATOM 176 O LYS A 10 -0.443 0.126 3.844 1.00 0.00 O ATOM 177 CB LYS A 10 -1.592 2.666 2.119 1.00 0.00 C ATOM 178 CG LYS A 10 -1.294 4.082 1.654 1.00 0.00 C ATOM 179 CD LYS A 10 -1.904 5.117 2.586 1.00 0.00 C ATOM 180 CE LYS A 10 -0.902 5.585 3.629 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.955 4.756 4.864 1.00 0.00 N ATOM 0 H LYS A 10 -0.576 1.913 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 10 0.427 2.189 2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.386 2.249 1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.970 2.700 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.215 4.229 1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.684 4.224 0.646 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.252 5.971 2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.776 4.692 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.103 5.546 3.209 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.102 6.626 3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.256 5.109 5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.907 4.813 5.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.739 3.767 4.627 1.00 0.00 H new ATOM 195 N LEU A 11 -1.335 -0.479 1.867 1.00 0.00 N ATOM 196 CA LEU A 11 -1.707 -1.809 2.326 1.00 0.00 C ATOM 197 C LEU A 11 -0.470 -2.668 2.539 1.00 0.00 C ATOM 198 O LEU A 11 -0.499 -3.647 3.285 1.00 0.00 O ATOM 199 CB LEU A 11 -2.653 -2.480 1.328 1.00 0.00 C ATOM 200 CG LEU A 11 -3.887 -1.658 0.952 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.308 -1.950 -0.480 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.031 -1.945 1.914 1.00 0.00 C ATOM 0 H LEU A 11 -1.578 -0.282 0.896 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.226 -1.706 3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.096 -2.707 0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.982 -3.431 1.746 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.632 -0.601 1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.187 -1.356 -0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.494 -1.695 -1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.545 -3.009 -0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.901 -1.352 1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.285 -3.004 1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.728 -1.685 2.928 1.00 0.00 H new ATOM 214 N PHE A 12 0.621 -2.284 1.892 1.00 0.00 N ATOM 215 CA PHE A 12 1.878 -3.005 2.022 1.00 0.00 C ATOM 216 C PHE A 12 2.553 -2.636 3.335 1.00 0.00 C ATOM 217 O PHE A 12 3.204 -3.468 3.968 1.00 0.00 O ATOM 218 CB PHE A 12 2.804 -2.689 0.846 1.00 0.00 C ATOM 219 CG PHE A 12 3.781 -3.789 0.539 1.00 0.00 C ATOM 220 CD1 PHE A 12 3.369 -4.938 -0.116 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.112 -3.672 0.907 1.00 0.00 C ATOM 222 CE1 PHE A 12 4.266 -5.951 -0.399 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.014 -4.682 0.626 1.00 0.00 C ATOM 224 CZ PHE A 12 5.590 -5.822 -0.028 1.00 0.00 C ATOM 0 H PHE A 12 0.661 -1.476 1.271 1.00 0.00 H new ATOM 0 HA PHE A 12 1.669 -4.075 2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.199 -2.493 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.356 -1.774 1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.335 -5.044 -0.409 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.448 -2.782 1.419 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.932 -6.842 -0.910 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.049 -4.579 0.918 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.293 -6.612 -0.249 1.00 0.00 H new ATOM 234 N SER A 13 2.375 -1.386 3.749 1.00 0.00 N ATOM 235 CA SER A 13 2.949 -0.912 4.998 1.00 0.00 C ATOM 236 C SER A 13 2.267 -1.596 6.175 1.00 0.00 C ATOM 237 O SER A 13 2.879 -1.817 7.220 1.00 0.00 O ATOM 238 CB SER A 13 2.805 0.607 5.113 1.00 0.00 C ATOM 239 OG SER A 13 3.545 1.108 6.213 1.00 0.00 O ATOM 0 H SER A 13 1.838 -0.686 3.237 1.00 0.00 H new ATOM 0 HA SER A 13 4.011 -1.158 5.010 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.151 1.079 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.753 0.868 5.229 1.00 0.00 H new ATOM 0 HG SER A 13 3.438 2.081 6.264 1.00 0.00 H new ATOM 245 N LYS A 14 0.994 -1.942 5.992 1.00 0.00 N ATOM 246 CA LYS A 14 0.234 -2.615 7.035 1.00 0.00 C ATOM 247 C LYS A 14 0.793 -4.011 7.274 1.00 0.00 C ATOM 248 O LYS A 14 0.772 -4.516 8.396 1.00 0.00 O ATOM 249 CB LYS A 14 -1.244 -2.699 6.651 1.00 0.00 C ATOM 250 CG LYS A 14 -1.886 -1.343 6.405 1.00 0.00 C ATOM 251 CD LYS A 14 -3.368 -1.359 6.743 1.00 0.00 C ATOM 252 CE LYS A 14 -4.034 -0.042 6.383 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.411 -0.243 5.853 1.00 0.00 N ATOM 0 H LYS A 14 0.472 -1.767 5.134 1.00 0.00 H new ATOM 0 HA LYS A 14 0.322 -2.037 7.955 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.343 -3.307 5.752 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.789 -3.211 7.444 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.383 -0.586 7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.753 -1.060 5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.856 -2.173 6.207 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.498 -1.555 7.807 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.074 0.598 7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.431 0.478 5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.831 0.679 5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.371 -0.832 4.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.994 -0.717 6.572 1.00 0.00 H new ATOM 267 N ILE A 15 1.305 -4.628 6.212 1.00 0.00 N ATOM 268 CA ILE A 15 1.881 -5.960 6.316 1.00 0.00 C ATOM 269 C ILE A 15 3.132 -5.933 7.182 1.00 0.00 C ATOM 270 O ILE A 15 3.409 -6.877 7.921 1.00 0.00 O ATOM 271 CB ILE A 15 2.235 -6.536 4.931 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.033 -6.436 3.990 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.697 -7.981 5.058 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.301 -6.987 2.606 1.00 0.00 C ATOM 0 H ILE A 15 1.331 -4.227 5.275 1.00 0.00 H new ATOM 0 HA ILE A 15 1.129 -6.601 6.776 1.00 0.00 H new ATOM 0 HB ILE A 15 3.052 -5.950 4.510 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.192 -6.973 4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.735 -5.391 3.905 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.943 -8.372 4.071 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.579 -8.026 5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.900 -8.581 5.498 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.405 -6.883 1.993 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.121 -6.435 2.147 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.570 -8.041 2.680 1.00 0.00 H new ATOM 286 N TRP A 16 3.881 -4.837 7.096 1.00 0.00 N ATOM 287 CA TRP A 16 5.096 -4.684 7.884 1.00 0.00 C ATOM 288 C TRP A 16 4.761 -4.421 9.347 1.00 0.00 C ATOM 289 O TRP A 16 5.610 -4.563 10.227 1.00 0.00 O ATOM 290 CB TRP A 16 5.959 -3.550 7.328 1.00 0.00 C ATOM 291 CG TRP A 16 7.336 -3.508 7.917 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.953 -2.430 8.484 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.268 -4.592 7.996 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.211 -2.778 8.911 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.428 -4.100 8.622 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.234 -5.932 7.598 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.543 -4.900 8.860 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.341 -6.725 7.834 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.482 -6.207 8.461 1.00 0.00 C ATOM 0 H TRP A 16 3.667 -4.045 6.490 1.00 0.00 H new ATOM 0 HA TRP A 16 5.660 -5.615 7.820 1.00 0.00 H new ATOM 0 HB2 TRP A 16 6.037 -3.660 6.246 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.462 -2.599 7.517 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.516 -1.447 8.582 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.876 -2.154 9.369 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.358 -6.340 7.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.424 -4.503 9.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.326 -7.761 7.530 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.330 -6.853 8.633 1.00 0.00 H new ATOM 310 N ASN A 17 3.513 -4.048 9.599 1.00 0.00 N ATOM 311 CA ASN A 17 3.053 -3.777 10.954 1.00 0.00 C ATOM 312 C ASN A 17 2.631 -5.073 11.637 1.00 0.00 C ATOM 313 O ASN A 17 2.773 -5.223 12.851 1.00 0.00 O ATOM 314 CB ASN A 17 1.887 -2.786 10.932 1.00 0.00 C ATOM 315 CG ASN A 17 2.258 -1.443 11.530 1.00 0.00 C ATOM 316 OD1 ASN A 17 3.156 -0.759 11.040 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.566 -1.060 12.597 1.00 0.00 N ATOM 0 H ASN A 17 2.800 -3.926 8.880 1.00 0.00 H new ATOM 0 HA ASN A 17 3.874 -3.335 11.518 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.554 -2.643 9.904 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.046 -3.206 11.484 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.771 -0.166 13.044 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.830 -1.660 12.969 1.00 0.00 H new ATOM 324 N ASP A 18 2.116 -6.010 10.845 1.00 0.00 N ATOM 325 CA ASP A 18 1.677 -7.297 11.369 1.00 0.00 C ATOM 326 C ASP A 18 2.848 -8.272 11.459 1.00 0.00 C ATOM 327 O ASP A 18 2.852 -9.175 12.296 1.00 0.00 O ATOM 328 CB ASP A 18 0.574 -7.882 10.485 1.00 0.00 C ATOM 329 CG ASP A 18 -0.557 -8.484 11.296 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.887 -7.922 12.362 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.112 -9.517 10.867 1.00 0.00 O ATOM 0 H ASP A 18 1.993 -5.901 9.838 1.00 0.00 H new ATOM 0 HA ASP A 18 1.280 -7.139 12.372 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.177 -7.100 9.838 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.000 -8.647 9.836 1.00 0.00 H new ATOM 336 N LYS A 19 3.840 -8.085 10.592 1.00 0.00 N ATOM 337 CA LYS A 19 5.014 -8.950 10.577 1.00 0.00 C ATOM 338 C LYS A 19 5.857 -8.742 11.832 1.00 0.00 C ATOM 339 O LYS A 19 6.326 -7.637 12.102 1.00 0.00 O ATOM 340 CB LYS A 19 5.856 -8.681 9.327 1.00 0.00 C ATOM 341 CG LYS A 19 5.701 -9.743 8.251 1.00 0.00 C ATOM 342 CD LYS A 19 5.791 -9.141 6.858 1.00 0.00 C ATOM 343 CE LYS A 19 6.536 -10.058 5.902 1.00 0.00 C ATOM 344 NZ LYS A 19 6.378 -9.630 4.485 1.00 0.00 N ATOM 0 H LYS A 19 3.853 -7.343 9.892 1.00 0.00 H new ATOM 0 HA LYS A 19 4.674 -9.985 10.559 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.577 -7.712 8.913 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.906 -8.615 9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.475 -10.501 8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.741 -10.246 8.370 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.787 -8.953 6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.298 -8.177 6.909 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.595 -10.070 6.162 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.168 -11.078 6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.901 -10.281 3.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.370 -9.643 4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.752 -8.667 4.370 1.00 0.00 H new HETATM 358 N NH2 A 20 6.048 -9.811 12.597 1.00 0.00 N TER 361 NH2 A 20