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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -117:sc= -0.129 (180deg=-1.24) USER MOD Single : A 3 LYS NZ :NH3+ -155:sc= -0.0167 (180deg=-0.392) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0216) 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= 0.00862 X(o=0.0086,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.036 5.366 -11.290 1.00 0.00 N ATOM 2 CA ALA A 1 -7.791 4.817 -10.692 1.00 0.00 C ATOM 3 C ALA A 1 -6.629 4.901 -11.675 1.00 0.00 C ATOM 4 O ALA A 1 -6.237 3.901 -12.276 1.00 0.00 O ATOM 5 CB ALA A 1 -8.009 3.377 -10.254 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.812 5.297 -10.601 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.888 6.363 -11.546 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.281 4.822 -12.142 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.539 5.418 -9.818 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.090 2.986 -9.818 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.807 3.339 -9.513 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.286 2.772 -11.117 1.00 0.00 H new ATOM 13 N LYS A 2 -6.081 6.102 -11.835 1.00 0.00 N ATOM 14 CA LYS A 2 -4.962 6.316 -12.747 1.00 0.00 C ATOM 15 C LYS A 2 -3.622 6.146 -12.034 1.00 0.00 C ATOM 16 O LYS A 2 -2.570 6.119 -12.672 1.00 0.00 O ATOM 17 CB LYS A 2 -5.047 7.709 -13.372 1.00 0.00 C ATOM 18 CG LYS A 2 -4.476 7.780 -14.779 1.00 0.00 C ATOM 19 CD LYS A 2 -4.806 9.104 -15.447 1.00 0.00 C ATOM 20 CE LYS A 2 -4.088 10.262 -14.773 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.896 10.850 -13.669 1.00 0.00 N ATOM 0 H LYS A 2 -6.393 6.941 -11.346 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.025 5.564 -13.534 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.090 8.025 -13.396 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.514 8.416 -12.736 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.394 7.650 -14.741 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.875 6.960 -15.377 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.524 9.062 -16.499 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.882 9.272 -15.412 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.132 9.916 -14.379 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.868 11.032 -15.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.128 11.838 -13.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.775 10.306 -13.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.351 10.817 -12.784 1.00 0.00 H new ATOM 35 N LYS A 3 -3.666 6.031 -10.711 1.00 0.00 N ATOM 36 CA LYS A 3 -2.455 5.862 -9.917 1.00 0.00 C ATOM 37 C LYS A 3 -2.788 5.668 -8.452 1.00 0.00 C ATOM 38 O LYS A 3 -2.054 6.113 -7.570 1.00 0.00 O ATOM 39 CB LYS A 3 -1.523 7.061 -10.094 1.00 0.00 C ATOM 40 CG LYS A 3 -0.079 6.771 -9.718 1.00 0.00 C ATOM 41 CD LYS A 3 0.694 8.052 -9.443 1.00 0.00 C ATOM 42 CE LYS A 3 2.061 8.033 -10.109 1.00 0.00 C ATOM 43 NZ LYS A 3 2.832 6.804 -9.770 1.00 0.00 N ATOM 0 H LYS A 3 -4.528 6.052 -10.166 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.944 4.967 -10.272 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.560 7.389 -11.133 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.889 7.888 -9.485 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.053 6.133 -8.835 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.404 6.219 -10.524 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.124 8.907 -9.806 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.814 8.182 -8.367 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.938 8.097 -11.190 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.627 8.912 -9.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.850 6.996 -9.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.622 6.521 -8.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.563 6.036 -10.417 1.00 0.00 H new ATOM 57 N VAL A 4 -3.865 4.939 -8.200 1.00 0.00 N ATOM 58 CA VAL A 4 -4.248 4.616 -6.835 1.00 0.00 C ATOM 59 C VAL A 4 -3.176 3.707 -6.249 1.00 0.00 C ATOM 60 O VAL A 4 -3.110 3.474 -5.043 1.00 0.00 O ATOM 61 CB VAL A 4 -5.617 3.912 -6.769 1.00 0.00 C ATOM 62 CG1 VAL A 4 -6.029 3.678 -5.324 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.671 4.723 -7.508 1.00 0.00 C ATOM 0 H VAL A 4 -4.485 4.563 -8.917 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.336 5.542 -6.266 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.530 2.942 -7.258 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.998 3.180 -5.298 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.286 3.052 -4.831 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.099 4.635 -4.806 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.631 4.210 -7.451 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.758 5.709 -7.051 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.380 4.832 -8.553 1.00 0.00 H new ATOM 73 N PHE A 5 -2.326 3.215 -7.152 1.00 0.00 N ATOM 74 CA PHE A 5 -1.214 2.344 -6.827 1.00 0.00 C ATOM 75 C PHE A 5 -0.459 2.826 -5.600 1.00 0.00 C ATOM 76 O PHE A 5 0.132 2.036 -4.863 1.00 0.00 O ATOM 77 CB PHE A 5 -0.285 2.283 -8.042 1.00 0.00 C ATOM 78 CG PHE A 5 0.827 1.282 -7.908 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.574 -0.075 -8.027 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.126 1.699 -7.664 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.595 -0.998 -7.904 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.151 0.781 -7.541 1.00 0.00 C ATOM 83 CZ PHE A 5 2.885 -0.569 -7.661 1.00 0.00 C ATOM 0 H PHE A 5 -2.400 3.420 -8.148 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.595 1.351 -6.589 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.875 2.040 -8.926 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.146 3.270 -8.207 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.433 -0.415 -8.218 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.339 2.753 -7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.384 -2.053 -7.998 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.159 1.119 -7.351 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.685 -1.288 -7.565 1.00 0.00 H new ATOM 93 N LYS A 6 -0.496 4.124 -5.388 1.00 0.00 N ATOM 94 CA LYS A 6 0.170 4.734 -4.245 1.00 0.00 C ATOM 95 C LYS A 6 -0.513 4.310 -2.954 1.00 0.00 C ATOM 96 O LYS A 6 0.147 3.969 -1.973 1.00 0.00 O ATOM 97 CB LYS A 6 0.163 6.259 -4.370 1.00 0.00 C ATOM 98 CG LYS A 6 1.215 6.945 -3.512 1.00 0.00 C ATOM 99 CD LYS A 6 0.608 8.044 -2.654 1.00 0.00 C ATOM 100 CE LYS A 6 1.558 8.476 -1.549 1.00 0.00 C ATOM 101 NZ LYS A 6 1.493 9.944 -1.302 1.00 0.00 N ATOM 0 H LYS A 6 -0.982 4.785 -5.994 1.00 0.00 H new ATOM 0 HA LYS A 6 1.205 4.394 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.324 6.530 -5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.822 6.634 -4.091 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.700 6.208 -2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.989 7.368 -4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.362 8.902 -3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.325 7.691 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.313 7.942 -0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.577 8.198 -1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.156 10.198 -0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.751 10.454 -2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.527 10.206 -1.021 1.00 0.00 H new ATOM 115 N ARG A 7 -1.842 4.316 -2.967 1.00 0.00 N ATOM 116 CA ARG A 7 -2.611 3.911 -1.800 1.00 0.00 C ATOM 117 C ARG A 7 -2.309 2.458 -1.457 1.00 0.00 C ATOM 118 O ARG A 7 -2.331 2.066 -0.291 1.00 0.00 O ATOM 119 CB ARG A 7 -4.108 4.087 -2.055 1.00 0.00 C ATOM 120 CG ARG A 7 -4.602 5.505 -1.820 1.00 0.00 C ATOM 121 CD ARG A 7 -4.589 5.862 -0.343 1.00 0.00 C ATOM 122 NE ARG A 7 -5.458 6.999 -0.047 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.881 7.309 1.177 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.520 6.571 2.219 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.667 8.361 1.358 1.00 0.00 N ATOM 0 H ARG A 7 -2.405 4.596 -3.770 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.326 4.544 -0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.329 3.800 -3.083 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.661 3.406 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.974 6.206 -2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.614 5.608 -2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.909 4.999 0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.570 6.095 -0.035 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.758 7.589 -0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.915 5.761 2.085 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.847 6.814 3.154 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.947 8.932 0.560 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.992 8.600 2.295 1.00 0.00 H new ATOM 139 N LEU A 8 -2.016 1.666 -2.486 1.00 0.00 N ATOM 140 CA LEU A 8 -1.696 0.260 -2.295 1.00 0.00 C ATOM 141 C LEU A 8 -0.415 0.116 -1.485 1.00 0.00 C ATOM 142 O LEU A 8 -0.276 -0.809 -0.684 1.00 0.00 O ATOM 143 CB LEU A 8 -1.546 -0.441 -3.647 1.00 0.00 C ATOM 144 CG LEU A 8 -2.000 -1.901 -3.672 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.513 -1.991 -3.557 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.518 -2.585 -4.943 1.00 0.00 C ATOM 0 H LEU A 8 -1.994 1.976 -3.457 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.513 -0.210 -1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.116 0.114 -4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.499 -0.396 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.561 -2.414 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.818 -3.037 -3.577 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.834 -1.537 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.973 -1.463 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.849 -3.623 -4.945 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.930 -2.071 -5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.429 -2.551 -4.984 1.00 0.00 H new ATOM 158 N GLU A 9 0.517 1.043 -1.691 1.00 0.00 N ATOM 159 CA GLU A 9 1.781 1.019 -0.968 1.00 0.00 C ATOM 160 C GLU A 9 1.543 1.233 0.521 1.00 0.00 C ATOM 161 O GLU A 9 2.237 0.661 1.361 1.00 0.00 O ATOM 162 CB GLU A 9 2.731 2.088 -1.512 1.00 0.00 C ATOM 163 CG GLU A 9 3.826 1.530 -2.407 1.00 0.00 C ATOM 164 CD GLU A 9 5.218 1.831 -1.886 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.618 3.014 -1.910 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.907 0.884 -1.452 1.00 0.00 O ATOM 0 H GLU A 9 0.420 1.816 -2.350 1.00 0.00 H new ATOM 0 HA GLU A 9 2.242 0.042 -1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.154 2.823 -2.073 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.190 2.614 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.702 0.451 -2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.719 1.947 -3.408 1.00 0.00 H new ATOM 173 N LYS A 10 0.546 2.052 0.842 1.00 0.00 N ATOM 174 CA LYS A 10 0.210 2.326 2.232 1.00 0.00 C ATOM 175 C LYS A 10 -0.343 1.071 2.891 1.00 0.00 C ATOM 176 O LYS A 10 0.007 0.748 4.026 1.00 0.00 O ATOM 177 CB LYS A 10 -0.809 3.464 2.324 1.00 0.00 C ATOM 178 CG LYS A 10 -0.177 4.846 2.359 1.00 0.00 C ATOM 179 CD LYS A 10 -0.868 5.753 3.366 1.00 0.00 C ATOM 180 CE LYS A 10 -1.115 7.139 2.793 1.00 0.00 C ATOM 181 NZ LYS A 10 0.155 7.815 2.408 1.00 0.00 N ATOM 0 H LYS A 10 -0.040 2.535 0.161 1.00 0.00 H new ATOM 0 HA LYS A 10 1.116 2.632 2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.485 3.405 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.414 3.327 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.879 4.757 2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.229 5.296 1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.817 5.308 3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.256 5.834 4.264 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.764 7.061 1.921 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.642 7.747 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.042 8.803 2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.817 7.792 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.578 7.323 1.595 1.00 0.00 H new ATOM 195 N LEU A 11 -1.196 0.357 2.164 1.00 0.00 N ATOM 196 CA LEU A 11 -1.779 -0.875 2.678 1.00 0.00 C ATOM 197 C LEU A 11 -0.713 -1.953 2.805 1.00 0.00 C ATOM 198 O LEU A 11 -0.876 -2.922 3.547 1.00 0.00 O ATOM 199 CB LEU A 11 -2.918 -1.351 1.771 1.00 0.00 C ATOM 200 CG LEU A 11 -4.321 -1.197 2.360 1.00 0.00 C ATOM 201 CD1 LEU A 11 -5.366 -1.196 1.256 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.602 -2.308 3.362 1.00 0.00 C ATOM 0 H LEU A 11 -1.497 0.609 1.223 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.190 -0.676 3.668 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.871 -0.797 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.755 -2.401 1.529 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.373 -0.241 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.358 -1.086 1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.175 -0.366 0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.315 -2.136 0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.604 -2.184 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.531 -3.274 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.872 -2.263 4.170 1.00 0.00 H new ATOM 214 N PHE A 12 0.387 -1.767 2.088 1.00 0.00 N ATOM 215 CA PHE A 12 1.494 -2.710 2.132 1.00 0.00 C ATOM 216 C PHE A 12 2.286 -2.519 3.417 1.00 0.00 C ATOM 217 O PHE A 12 2.828 -3.473 3.974 1.00 0.00 O ATOM 218 CB PHE A 12 2.403 -2.527 0.914 1.00 0.00 C ATOM 219 CG PHE A 12 2.628 -3.795 0.139 1.00 0.00 C ATOM 220 CD1 PHE A 12 1.754 -4.171 -0.868 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.714 -4.609 0.418 1.00 0.00 C ATOM 222 CE1 PHE A 12 1.958 -5.336 -1.582 1.00 0.00 C ATOM 223 CE2 PHE A 12 3.923 -5.776 -0.292 1.00 0.00 C ATOM 224 CZ PHE A 12 3.044 -6.140 -1.294 1.00 0.00 C ATOM 0 H PHE A 12 0.536 -0.970 1.469 1.00 0.00 H new ATOM 0 HA PHE A 12 1.093 -3.723 2.111 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.965 -1.779 0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.366 -2.136 1.244 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.903 -3.546 -1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.405 -4.328 1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.269 -5.618 -2.365 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.772 -6.403 -0.064 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.206 -7.051 -1.851 1.00 0.00 H new ATOM 234 N SER A 13 2.335 -1.277 3.893 1.00 0.00 N ATOM 235 CA SER A 13 3.045 -0.965 5.124 1.00 0.00 C ATOM 236 C SER A 13 2.347 -1.615 6.311 1.00 0.00 C ATOM 237 O SER A 13 2.991 -2.011 7.282 1.00 0.00 O ATOM 238 CB SER A 13 3.128 0.550 5.326 1.00 0.00 C ATOM 239 OG SER A 13 4.193 0.891 6.196 1.00 0.00 O ATOM 0 H SER A 13 1.892 -0.475 3.445 1.00 0.00 H new ATOM 0 HA SER A 13 4.058 -1.361 5.050 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.269 1.041 4.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.187 0.917 5.736 1.00 0.00 H new ATOM 0 HG SER A 13 4.226 1.864 6.307 1.00 0.00 H new ATOM 245 N LYS A 14 1.025 -1.733 6.220 1.00 0.00 N ATOM 246 CA LYS A 14 0.244 -2.349 7.283 1.00 0.00 C ATOM 247 C LYS A 14 0.594 -3.825 7.408 1.00 0.00 C ATOM 248 O LYS A 14 0.622 -4.375 8.509 1.00 0.00 O ATOM 249 CB LYS A 14 -1.253 -2.184 7.013 1.00 0.00 C ATOM 250 CG LYS A 14 -2.092 -2.088 8.277 1.00 0.00 C ATOM 251 CD LYS A 14 -3.530 -2.510 8.024 1.00 0.00 C ATOM 252 CE LYS A 14 -4.210 -2.965 9.306 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.377 -3.849 9.032 1.00 0.00 N ATOM 0 H LYS A 14 0.476 -1.411 5.423 1.00 0.00 H new ATOM 0 HA LYS A 14 0.485 -1.850 8.221 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.409 -1.287 6.414 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.602 -3.028 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.657 -2.719 9.052 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.072 -1.064 8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.085 -1.677 7.593 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.550 -3.319 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.491 -3.496 9.930 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.540 -2.093 9.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.813 -4.137 9.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.075 -3.334 8.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.059 -4.693 8.515 1.00 0.00 H new ATOM 267 N ILE A 15 0.874 -4.459 6.274 1.00 0.00 N ATOM 268 CA ILE A 15 1.237 -5.869 6.265 1.00 0.00 C ATOM 269 C ILE A 15 2.561 -6.078 6.987 1.00 0.00 C ATOM 270 O ILE A 15 2.777 -7.107 7.627 1.00 0.00 O ATOM 271 CB ILE A 15 1.347 -6.420 4.830 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.083 -6.087 4.034 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.583 -7.923 4.855 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.119 -6.589 2.607 1.00 0.00 C ATOM 0 H ILE A 15 0.856 -4.020 5.354 1.00 0.00 H new ATOM 0 HA ILE A 15 0.445 -6.411 6.781 1.00 0.00 H new ATOM 0 HB ILE A 15 2.198 -5.947 4.340 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.780 -6.518 4.541 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.058 -5.006 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.658 -8.297 3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.509 -8.137 5.389 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.751 -8.414 5.360 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.808 -6.318 2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.962 -6.138 2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.229 -7.673 2.605 1.00 0.00 H new ATOM 286 N TRP A 16 3.442 -5.086 6.890 1.00 0.00 N ATOM 287 CA TRP A 16 4.739 -5.157 7.548 1.00 0.00 C ATOM 288 C TRP A 16 4.589 -4.972 9.053 1.00 0.00 C ATOM 289 O TRP A 16 5.488 -5.307 9.825 1.00 0.00 O ATOM 290 CB TRP A 16 5.688 -4.100 6.979 1.00 0.00 C ATOM 291 CG TRP A 16 7.119 -4.543 6.945 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.781 -5.093 5.886 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.064 -4.475 8.019 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.081 -5.370 6.235 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.279 -5.000 7.540 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.001 -4.021 9.340 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.419 -5.083 8.334 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.134 -4.104 10.127 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.329 -4.631 9.622 1.00 0.00 C ATOM 0 H TRP A 16 3.280 -4.227 6.364 1.00 0.00 H new ATOM 0 HA TRP A 16 5.162 -6.144 7.360 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.371 -3.843 5.968 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.610 -3.192 7.578 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.347 -5.283 4.916 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.784 -5.784 5.623 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.084 -3.613 9.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.342 -5.490 7.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.097 -3.756 11.149 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.197 -4.682 10.262 1.00 0.00 H new ATOM 310 N ASN A 17 3.441 -4.446 9.461 1.00 0.00 N ATOM 311 CA ASN A 17 3.158 -4.225 10.872 1.00 0.00 C ATOM 312 C ASN A 17 2.661 -5.511 11.523 1.00 0.00 C ATOM 313 O ASN A 17 2.875 -5.740 12.713 1.00 0.00 O ATOM 314 CB ASN A 17 2.117 -3.114 11.038 1.00 0.00 C ATOM 315 CG ASN A 17 2.515 -2.102 12.094 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.450 -0.894 11.869 1.00 0.00 O ATOM 317 ND2 ASN A 17 2.932 -2.592 13.256 1.00 0.00 N ATOM 0 H ASN A 17 2.689 -4.164 8.832 1.00 0.00 H new ATOM 0 HA ASN A 17 4.080 -3.918 11.365 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.978 -2.604 10.084 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.157 -3.556 11.306 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.214 -1.959 14.005 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.970 -3.601 13.400 1.00 0.00 H new ATOM 324 N ASP A 18 1.999 -6.351 10.730 1.00 0.00 N ATOM 325 CA ASP A 18 1.475 -7.617 11.227 1.00 0.00 C ATOM 326 C ASP A 18 2.556 -8.693 11.215 1.00 0.00 C ATOM 327 O ASP A 18 2.539 -9.613 12.033 1.00 0.00 O ATOM 328 CB ASP A 18 0.283 -8.067 10.379 1.00 0.00 C ATOM 329 CG ASP A 18 -1.042 -7.595 10.946 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.383 -8.003 12.076 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.737 -6.816 10.261 1.00 0.00 O ATOM 0 H ASP A 18 1.814 -6.176 9.742 1.00 0.00 H new ATOM 0 HA ASP A 18 1.145 -7.468 12.255 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.398 -7.685 9.365 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.279 -9.155 10.311 1.00 0.00 H new ATOM 336 N LYS A 19 3.498 -8.570 10.284 1.00 0.00 N ATOM 337 CA LYS A 19 4.588 -9.532 10.168 1.00 0.00 C ATOM 338 C LYS A 19 5.731 -9.176 11.115 1.00 0.00 C ATOM 339 O LYS A 19 6.866 -8.967 10.686 1.00 0.00 O ATOM 340 CB LYS A 19 5.097 -9.585 8.726 1.00 0.00 C ATOM 341 CG LYS A 19 4.348 -10.576 7.851 1.00 0.00 C ATOM 342 CD LYS A 19 4.660 -12.012 8.243 1.00 0.00 C ATOM 343 CE LYS A 19 3.635 -12.980 7.675 1.00 0.00 C ATOM 344 NZ LYS A 19 3.284 -14.051 8.648 1.00 0.00 N ATOM 0 H LYS A 19 3.528 -7.814 9.600 1.00 0.00 H new ATOM 0 HA LYS A 19 4.206 -10.514 10.446 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.017 -8.591 8.285 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.155 -9.847 8.733 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.276 -10.399 7.935 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.616 -10.416 6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.654 -12.281 7.884 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.680 -12.098 9.329 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.734 -12.433 7.397 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.028 -13.432 6.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.583 -14.690 8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.139 -14.590 8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.885 -13.622 9.507 1.00 0.00 H new HETATM 358 N NH2 A 20 5.426 -9.106 12.405 1.00 0.00 N TER 361 NH2 A 20