USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 162 hydrogens (0 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -0.118 (180deg=-0.578) 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=-0.045) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.385 10.589 2.818 1.00 0.00 N ATOM 58 CA VAL A 4 -0.553 9.677 1.698 1.00 0.00 C ATOM 59 C VAL A 4 0.014 8.324 2.110 1.00 0.00 C ATOM 60 O VAL A 4 -0.234 7.297 1.479 1.00 0.00 O ATOM 61 CB VAL A 4 0.167 10.180 0.431 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.653 10.372 0.698 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.054 9.220 -0.728 1.00 0.00 C ATOM 0 HA VAL A 4 -1.613 9.604 1.455 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.256 11.146 0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.143 10.727 -0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.788 11.104 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.094 9.422 1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.462 9.593 -1.613 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.338 8.237 -0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.121 9.141 -0.937 1.00 0.00 H new ATOM 73 N PHE A 5 0.771 8.361 3.209 1.00 0.00 N ATOM 74 CA PHE A 5 1.396 7.195 3.800 1.00 0.00 C ATOM 75 C PHE A 5 0.436 6.019 3.873 1.00 0.00 C ATOM 76 O PHE A 5 0.843 4.858 3.835 1.00 0.00 O ATOM 77 CB PHE A 5 1.887 7.575 5.199 1.00 0.00 C ATOM 78 CG PHE A 5 2.752 6.531 5.846 1.00 0.00 C ATOM 79 CD1 PHE A 5 3.756 5.901 5.128 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.561 6.181 7.173 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.553 4.941 5.721 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.356 5.221 7.772 1.00 0.00 C ATOM 83 CZ PHE A 5 4.353 4.601 7.045 1.00 0.00 C ATOM 0 H PHE A 5 0.965 9.224 3.717 1.00 0.00 H new ATOM 0 HA PHE A 5 2.232 6.880 3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.447 8.508 5.136 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.024 7.764 5.837 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.917 6.164 4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.783 6.663 7.746 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.332 4.457 5.150 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.197 4.957 8.807 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.976 3.851 7.511 1.00 0.00 H new ATOM 93 N LYS A 6 -0.837 6.338 3.966 1.00 0.00 N ATOM 94 CA LYS A 6 -1.880 5.324 4.034 1.00 0.00 C ATOM 95 C LYS A 6 -1.961 4.567 2.717 1.00 0.00 C ATOM 96 O LYS A 6 -2.114 3.345 2.699 1.00 0.00 O ATOM 97 CB LYS A 6 -3.231 5.966 4.357 1.00 0.00 C ATOM 98 CG LYS A 6 -4.204 5.023 5.047 1.00 0.00 C ATOM 99 CD LYS A 6 -4.905 4.118 4.047 1.00 0.00 C ATOM 100 CE LYS A 6 -5.988 3.285 4.715 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.117 1.939 4.092 1.00 0.00 N ATOM 0 H LYS A 6 -1.181 7.298 3.997 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.630 4.622 4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.068 6.836 4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.682 6.328 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.668 4.415 5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.945 5.602 5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.346 4.722 3.254 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.175 3.459 3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.759 3.174 5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.942 3.809 4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.865 1.403 4.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.361 2.044 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.215 1.429 4.178 1.00 0.00 H new ATOM 115 N ARG A 7 -1.839 5.299 1.614 1.00 0.00 N ATOM 116 CA ARG A 7 -1.881 4.690 0.293 1.00 0.00 C ATOM 117 C ARG A 7 -0.730 3.705 0.137 1.00 0.00 C ATOM 118 O ARG A 7 -0.858 2.685 -0.542 1.00 0.00 O ATOM 119 CB ARG A 7 -1.804 5.761 -0.795 1.00 0.00 C ATOM 120 CG ARG A 7 -3.164 6.283 -1.233 1.00 0.00 C ATOM 121 CD ARG A 7 -3.287 6.324 -2.748 1.00 0.00 C ATOM 122 NE ARG A 7 -3.058 5.013 -3.351 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.441 4.687 -4.584 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.070 5.573 -5.347 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.193 3.473 -5.055 1.00 0.00 N ATOM 0 H ARG A 7 -1.711 6.311 1.610 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.825 4.156 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.204 6.595 -0.430 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.286 5.350 -1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.948 5.648 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.318 7.283 -0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.280 6.681 -3.022 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.569 7.039 -3.151 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.577 4.306 -2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.262 6.509 -4.989 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.361 5.318 -6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.709 2.789 -4.473 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.486 3.223 -5.999 1.00 0.00 H new ATOM 139 N LEU A 8 0.393 4.013 0.780 1.00 0.00 N ATOM 140 CA LEU A 8 1.564 3.150 0.722 1.00 0.00 C ATOM 141 C LEU A 8 1.256 1.800 1.357 1.00 0.00 C ATOM 142 O LEU A 8 1.683 0.757 0.861 1.00 0.00 O ATOM 143 CB LEU A 8 2.750 3.810 1.430 1.00 0.00 C ATOM 144 CG LEU A 8 3.881 4.268 0.508 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.816 5.217 1.241 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.648 3.070 -0.029 1.00 0.00 C ATOM 0 H LEU A 8 0.515 4.853 1.346 1.00 0.00 H new ATOM 0 HA LEU A 8 1.828 2.993 -0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.386 4.672 1.989 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.157 3.107 2.157 1.00 0.00 H new ATOM 0 HG LEU A 8 3.443 4.802 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.614 5.532 0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.258 6.091 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.247 4.709 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.449 3.414 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.074 2.509 0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.971 2.427 -0.592 1.00 0.00 H new ATOM 158 N GLU A 9 0.502 1.824 2.453 1.00 0.00 N ATOM 159 CA GLU A 9 0.130 0.598 3.143 1.00 0.00 C ATOM 160 C GLU A 9 -0.789 -0.242 2.266 1.00 0.00 C ATOM 161 O GLU A 9 -0.769 -1.471 2.324 1.00 0.00 O ATOM 162 CB GLU A 9 -0.554 0.918 4.474 1.00 0.00 C ATOM 163 CG GLU A 9 0.337 0.695 5.685 1.00 0.00 C ATOM 164 CD GLU A 9 -0.148 1.442 6.912 1.00 0.00 C ATOM 165 OE1 GLU A 9 -0.343 2.673 6.819 1.00 0.00 O ATOM 166 OE2 GLU A 9 -0.333 0.798 7.965 1.00 0.00 O ATOM 0 H GLU A 9 0.139 2.677 2.879 1.00 0.00 H new ATOM 0 HA GLU A 9 1.036 0.028 3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.884 1.957 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.447 0.301 4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.381 -0.371 5.907 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.352 1.014 5.448 1.00 0.00 H new ATOM 173 N LYS A 10 -1.586 0.432 1.442 1.00 0.00 N ATOM 174 CA LYS A 10 -2.501 -0.254 0.542 1.00 0.00 C ATOM 175 C LYS A 10 -1.722 -0.962 -0.557 1.00 0.00 C ATOM 176 O LYS A 10 -2.088 -2.057 -0.985 1.00 0.00 O ATOM 177 CB LYS A 10 -3.494 0.737 -0.070 1.00 0.00 C ATOM 178 CG LYS A 10 -4.644 1.097 0.857 1.00 0.00 C ATOM 179 CD LYS A 10 -5.991 0.924 0.173 1.00 0.00 C ATOM 180 CE LYS A 10 -6.328 -0.545 -0.028 1.00 0.00 C ATOM 181 NZ LYS A 10 -6.345 -1.292 1.260 1.00 0.00 N ATOM 0 H LYS A 10 -1.615 1.450 1.381 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.059 -0.996 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.962 1.648 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.898 0.313 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.604 0.469 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.534 2.129 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.768 1.398 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.978 1.431 -0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.301 -0.631 -0.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.598 -0.996 -0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.847 -2.194 1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.369 -1.480 1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.831 -0.725 1.984 1.00 0.00 H new ATOM 195 N LEU A 11 -0.637 -0.336 -1.001 1.00 0.00 N ATOM 196 CA LEU A 11 0.202 -0.916 -2.039 1.00 0.00 C ATOM 197 C LEU A 11 0.899 -2.163 -1.515 1.00 0.00 C ATOM 198 O LEU A 11 1.097 -3.131 -2.248 1.00 0.00 O ATOM 199 CB LEU A 11 1.236 0.102 -2.526 1.00 0.00 C ATOM 200 CG LEU A 11 0.799 0.943 -3.730 1.00 0.00 C ATOM 201 CD1 LEU A 11 0.880 2.428 -3.406 1.00 0.00 C ATOM 202 CD2 LEU A 11 1.650 0.616 -4.948 1.00 0.00 C ATOM 0 H LEU A 11 -0.320 0.571 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.432 -1.194 -2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.479 0.773 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.152 -0.429 -2.786 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.238 0.698 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.566 3.007 -4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.226 2.653 -2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.906 2.689 -3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.325 1.223 -5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.696 0.830 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.540 -0.440 -5.196 1.00 0.00 H new ATOM 214 N PHE A 12 1.255 -2.140 -0.233 1.00 0.00 N ATOM 215 CA PHE A 12 1.913 -3.279 0.389 1.00 0.00 C ATOM 216 C PHE A 12 0.948 -4.452 0.477 1.00 0.00 C ATOM 217 O PHE A 12 1.348 -5.610 0.363 1.00 0.00 O ATOM 218 CB PHE A 12 2.428 -2.906 1.781 1.00 0.00 C ATOM 219 CG PHE A 12 3.903 -3.130 1.956 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.801 -2.705 0.989 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.392 -3.766 3.086 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.158 -2.910 1.147 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.748 -3.974 3.248 1.00 0.00 C ATOM 224 CZ PHE A 12 6.633 -3.545 2.278 1.00 0.00 C ATOM 0 H PHE A 12 1.099 -1.348 0.390 1.00 0.00 H new ATOM 0 HA PHE A 12 2.766 -3.570 -0.225 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.203 -1.857 1.974 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.889 -3.490 2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.436 -2.208 0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.705 -4.103 3.848 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.847 -2.574 0.386 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.116 -4.472 4.133 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.694 -3.706 2.404 1.00 0.00 H new ATOM 234 N SER A 13 -0.332 -4.142 0.665 1.00 0.00 N ATOM 235 CA SER A 13 -1.356 -5.170 0.748 1.00 0.00 C ATOM 236 C SER A 13 -1.482 -5.891 -0.587 1.00 0.00 C ATOM 237 O SER A 13 -1.785 -7.083 -0.636 1.00 0.00 O ATOM 238 CB SER A 13 -2.700 -4.557 1.145 1.00 0.00 C ATOM 239 OG SER A 13 -3.592 -5.548 1.626 1.00 0.00 O ATOM 0 H SER A 13 -0.681 -3.188 0.762 1.00 0.00 H new ATOM 0 HA SER A 13 -1.065 -5.890 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.545 -3.800 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.141 -4.053 0.285 1.00 0.00 H new ATOM 0 HG SER A 13 -4.443 -5.130 1.874 1.00 0.00 H new ATOM 245 N LYS A 14 -1.235 -5.159 -1.671 1.00 0.00 N ATOM 246 CA LYS A 14 -1.308 -5.734 -3.006 1.00 0.00 C ATOM 247 C LYS A 14 -0.248 -6.814 -3.174 1.00 0.00 C ATOM 248 O LYS A 14 -0.469 -7.816 -3.855 1.00 0.00 O ATOM 249 CB LYS A 14 -1.126 -4.646 -4.067 1.00 0.00 C ATOM 250 CG LYS A 14 -2.131 -4.732 -5.205 1.00 0.00 C ATOM 251 CD LYS A 14 -1.609 -4.056 -6.465 1.00 0.00 C ATOM 252 CE LYS A 14 -2.536 -2.943 -6.927 1.00 0.00 C ATOM 253 NZ LYS A 14 -1.789 -1.836 -7.585 1.00 0.00 N ATOM 0 H LYS A 14 -0.984 -4.171 -1.648 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.292 -6.185 -3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.211 -3.669 -3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.118 -4.715 -4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.352 -5.778 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.067 -4.263 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.616 -3.648 -6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.504 -4.796 -7.259 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.271 -3.348 -7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.087 -2.551 -6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.457 -1.097 -7.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.105 -1.432 -6.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.283 -2.204 -8.416 1.00 0.00 H new ATOM 267 N ILE A 15 0.903 -6.610 -2.538 1.00 0.00 N ATOM 268 CA ILE A 15 1.990 -7.575 -2.609 1.00 0.00 C ATOM 269 C ILE A 15 1.570 -8.896 -1.978 1.00 0.00 C ATOM 270 O ILE A 15 1.981 -9.968 -2.423 1.00 0.00 O ATOM 271 CB ILE A 15 3.253 -7.051 -1.900 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.606 -5.649 -2.411 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.416 -8.013 -2.103 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.265 -5.640 -3.775 1.00 0.00 C ATOM 0 H ILE A 15 1.104 -5.787 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 15 2.221 -7.730 -3.663 1.00 0.00 H new ATOM 0 HB ILE A 15 3.052 -6.985 -0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.697 -5.049 -2.454 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.271 -5.169 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.300 -7.627 -1.595 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.158 -8.988 -1.691 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.624 -8.113 -3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.484 -4.613 -4.067 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.193 -6.211 -3.735 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.594 -6.090 -4.506 1.00 0.00 H new ATOM 286 N TRP A 16 0.739 -8.811 -0.944 1.00 0.00 N ATOM 287 CA TRP A 16 0.251 -10.001 -0.260 1.00 0.00 C ATOM 288 C TRP A 16 -0.667 -10.805 -1.177 1.00 0.00 C ATOM 289 O TRP A 16 -0.811 -12.016 -1.020 1.00 0.00 O ATOM 290 CB TRP A 16 -0.489 -9.614 1.022 1.00 0.00 C ATOM 291 CG TRP A 16 0.268 -9.954 2.270 1.00 0.00 C ATOM 292 CD1 TRP A 16 0.136 -11.083 3.026 1.00 0.00 C ATOM 293 CD2 TRP A 16 1.274 -9.159 2.907 1.00 0.00 C ATOM 294 NE1 TRP A 16 0.998 -11.039 4.094 1.00 0.00 N ATOM 295 CE2 TRP A 16 1.707 -9.868 4.044 1.00 0.00 C ATOM 296 CE3 TRP A 16 1.851 -7.917 2.628 1.00 0.00 C ATOM 297 CZ2 TRP A 16 2.690 -9.375 4.899 1.00 0.00 C ATOM 298 CZ3 TRP A 16 2.826 -7.429 3.477 1.00 0.00 C ATOM 299 CH2 TRP A 16 3.238 -8.157 4.600 1.00 0.00 C ATOM 0 H TRP A 16 0.391 -7.931 -0.563 1.00 0.00 H new ATOM 0 HA TRP A 16 1.107 -10.621 0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.690 -8.543 1.008 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.455 -10.119 1.042 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.547 -11.893 2.815 1.00 0.00 H new ATOM 0 HE1 TRP A 16 1.095 -11.761 4.808 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.540 -7.349 1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 3.008 -9.934 5.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.278 -6.470 3.271 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.004 -7.749 5.243 1.00 0.00 H new ATOM 310 N ASN A 17 -1.281 -10.122 -2.139 1.00 0.00 N ATOM 311 CA ASN A 17 -2.176 -10.776 -3.084 1.00 0.00 C ATOM 312 C ASN A 17 -1.382 -11.572 -4.115 1.00 0.00 C ATOM 313 O ASN A 17 -1.880 -12.545 -4.680 1.00 0.00 O ATOM 314 CB ASN A 17 -3.056 -9.740 -3.786 1.00 0.00 C ATOM 315 CG ASN A 17 -4.487 -10.214 -3.951 1.00 0.00 C ATOM 316 OD1 ASN A 17 -5.171 -10.515 -2.973 1.00 0.00 O ATOM 317 ND2 ASN A 17 -4.948 -10.284 -5.195 1.00 0.00 N ATOM 0 H ASN A 17 -1.174 -9.118 -2.283 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.814 -11.465 -2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.047 -8.812 -3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.636 -9.514 -4.766 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.903 -10.597 -5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.347 -10.025 -5.977 1.00 0.00 H new ATOM 324 N TRP A 18 -0.142 -11.150 -4.357 1.00 0.00 N ATOM 325 CA TRP A 18 0.719 -11.824 -5.322 1.00 0.00 C ATOM 326 C TRP A 18 1.380 -13.054 -4.704 1.00 0.00 C ATOM 327 O TRP A 18 1.640 -14.041 -5.393 1.00 0.00 O ATOM 328 CB TRP A 18 1.789 -10.859 -5.839 1.00 0.00 C ATOM 329 CG TRP A 18 1.672 -10.571 -7.305 1.00 0.00 C ATOM 330 CD1 TRP A 18 1.869 -9.369 -7.921 1.00 0.00 C ATOM 331 CD2 TRP A 18 1.329 -11.501 -8.339 1.00 0.00 C ATOM 332 NE1 TRP A 18 1.671 -9.495 -9.275 1.00 0.00 N ATOM 333 CE2 TRP A 18 1.338 -10.794 -9.556 1.00 0.00 C ATOM 334 CE3 TRP A 18 1.017 -12.864 -8.354 1.00 0.00 C ATOM 335 CZ2 TRP A 18 1.047 -11.404 -10.774 1.00 0.00 C ATOM 336 CZ3 TRP A 18 0.727 -13.467 -9.563 1.00 0.00 C ATOM 337 CH2 TRP A 18 0.745 -12.738 -10.758 1.00 0.00 C ATOM 0 H TRP A 18 0.286 -10.346 -3.898 1.00 0.00 H new ATOM 0 HA TRP A 18 0.099 -12.153 -6.156 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.721 -9.922 -5.286 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.774 -11.278 -5.636 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.141 -8.453 -7.418 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.758 -8.744 -9.959 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.003 -13.435 -7.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 1.059 -10.844 -11.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.482 -14.519 -9.586 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.516 -13.239 -11.687 1.00 0.00 H new ATOM 348 N LYS A 19 1.653 -12.990 -3.404 1.00 0.00 N ATOM 349 CA LYS A 19 2.288 -14.103 -2.704 1.00 0.00 C ATOM 350 C LYS A 19 1.450 -15.374 -2.817 1.00 0.00 C ATOM 351 O LYS A 19 1.980 -16.485 -2.793 1.00 0.00 O ATOM 352 CB LYS A 19 2.516 -13.748 -1.231 1.00 0.00 C ATOM 353 CG LYS A 19 1.239 -13.699 -0.405 1.00 0.00 C ATOM 354 CD LYS A 19 1.251 -14.736 0.708 1.00 0.00 C ATOM 355 CE LYS A 19 0.627 -14.192 1.983 1.00 0.00 C ATOM 356 NZ LYS A 19 0.742 -15.156 3.112 1.00 0.00 N ATOM 0 H LYS A 19 1.446 -12.183 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 19 3.253 -14.289 -3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.194 -14.480 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.012 -12.779 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.121 -12.704 0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.379 -13.870 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.707 -15.624 0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.277 -15.046 0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.114 -13.255 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.424 -13.965 1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.305 -14.748 3.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.256 -16.041 2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.746 -15.353 3.299 1.00 0.00 H new