USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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+ -115:sc= -0.145 (180deg=-0.501) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.237) 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= -0.0318 K(o=-0.032,f=-1.3!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -3.953 4.487 -8.262 1.00 0.00 N ATOM 58 CA VAL A 4 -4.464 3.994 -6.993 1.00 0.00 C ATOM 59 C VAL A 4 -3.370 3.158 -6.341 1.00 0.00 C ATOM 60 O VAL A 4 -3.413 2.844 -5.152 1.00 0.00 O ATOM 61 CB VAL A 4 -5.735 3.140 -7.174 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.468 1.971 -8.109 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.249 2.651 -5.828 1.00 0.00 C ATOM 0 HA VAL A 4 -4.737 4.844 -6.367 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.506 3.765 -7.625 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.378 1.381 -8.223 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.155 2.348 -9.083 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.679 1.345 -7.692 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.146 2.050 -5.978 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.483 2.045 -5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.487 3.507 -5.196 1.00 0.00 H new ATOM 73 N PHE A 5 -2.373 2.832 -7.164 1.00 0.00 N ATOM 74 CA PHE A 5 -1.211 2.064 -6.762 1.00 0.00 C ATOM 75 C PHE A 5 -0.650 2.551 -5.436 1.00 0.00 C ATOM 76 O PHE A 5 -0.049 1.789 -4.678 1.00 0.00 O ATOM 77 CB PHE A 5 -0.157 2.181 -7.866 1.00 0.00 C ATOM 78 CG PHE A 5 1.020 1.265 -7.686 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.836 -0.061 -7.328 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.311 1.730 -7.877 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.917 -0.906 -7.163 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.396 0.890 -7.713 1.00 0.00 C ATOM 83 CZ PHE A 5 3.199 -0.429 -7.356 1.00 0.00 C ATOM 0 H PHE A 5 -2.357 3.103 -8.147 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.499 1.022 -6.620 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.626 1.968 -8.826 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.199 3.210 -7.906 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.164 -0.439 -7.176 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.471 2.761 -8.157 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.760 -1.937 -6.884 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.397 1.265 -7.864 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.046 -1.087 -7.228 1.00 0.00 H new ATOM 93 N LYS A 6 -0.865 3.821 -5.169 1.00 0.00 N ATOM 94 CA LYS A 6 -0.400 4.436 -3.933 1.00 0.00 C ATOM 95 C LYS A 6 -1.140 3.845 -2.743 1.00 0.00 C ATOM 96 O LYS A 6 -0.540 3.552 -1.708 1.00 0.00 O ATOM 97 CB LYS A 6 -0.601 5.951 -3.981 1.00 0.00 C ATOM 98 CG LYS A 6 0.131 6.698 -2.879 1.00 0.00 C ATOM 99 CD LYS A 6 -0.228 8.176 -2.872 1.00 0.00 C ATOM 100 CE LYS A 6 -0.410 8.699 -1.457 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.557 8.047 -0.767 1.00 0.00 N ATOM 0 H LYS A 6 -1.362 4.456 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 6 0.665 4.231 -3.822 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.262 6.323 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.666 6.170 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.117 6.258 -1.913 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.207 6.585 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.556 8.744 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.146 8.331 -3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.502 8.527 -0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.569 9.777 -1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.293 8.755 -0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.949 7.300 -1.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.232 7.630 0.128 1.00 0.00 H new ATOM 115 N ARG A 7 -2.447 3.656 -2.900 1.00 0.00 N ATOM 116 CA ARG A 7 -3.261 3.081 -1.840 1.00 0.00 C ATOM 117 C ARG A 7 -2.777 1.674 -1.518 1.00 0.00 C ATOM 118 O ARG A 7 -2.788 1.250 -0.363 1.00 0.00 O ATOM 119 CB ARG A 7 -4.735 3.050 -2.247 1.00 0.00 C ATOM 120 CG ARG A 7 -5.604 4.010 -1.452 1.00 0.00 C ATOM 121 CD ARG A 7 -6.759 4.539 -2.286 1.00 0.00 C ATOM 122 NE ARG A 7 -7.895 4.936 -1.457 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.857 5.762 -1.863 1.00 0.00 C ATOM 124 NH1 ARG A 7 -8.827 6.279 -3.085 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.854 6.071 -1.044 1.00 0.00 N ATOM 0 H ARG A 7 -2.961 3.892 -3.749 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.163 3.704 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.816 3.292 -3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.117 2.037 -2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.994 3.503 -0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.997 4.844 -1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.421 5.394 -2.872 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.076 3.773 -2.993 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.954 4.558 -0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.064 6.044 -3.720 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.567 6.911 -3.390 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.883 5.676 -0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.591 6.704 -1.354 1.00 0.00 H new ATOM 139 N LEU A 8 -2.342 0.956 -2.551 1.00 0.00 N ATOM 140 CA LEU A 8 -1.842 -0.399 -2.376 1.00 0.00 C ATOM 141 C LEU A 8 -0.605 -0.391 -1.489 1.00 0.00 C ATOM 142 O LEU A 8 -0.423 -1.276 -0.652 1.00 0.00 O ATOM 143 CB LEU A 8 -1.516 -1.029 -3.732 1.00 0.00 C ATOM 144 CG LEU A 8 -1.915 -2.499 -3.876 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.408 -2.671 -3.648 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.518 -3.026 -5.246 1.00 0.00 C ATOM 0 H LEU A 8 -2.327 1.292 -3.514 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.617 -0.995 -1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.016 -0.455 -4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.444 -0.940 -3.908 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.384 -3.077 -3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.674 -3.723 -3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.664 -2.332 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.958 -2.082 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.809 -4.073 -5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.021 -2.445 -6.019 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.439 -2.938 -5.371 1.00 0.00 H new ATOM 158 N GLU A 9 0.236 0.623 -1.666 1.00 0.00 N ATOM 159 CA GLU A 9 1.445 0.749 -0.866 1.00 0.00 C ATOM 160 C GLU A 9 1.083 0.997 0.593 1.00 0.00 C ATOM 161 O GLU A 9 1.806 0.589 1.502 1.00 0.00 O ATOM 162 CB GLU A 9 2.324 1.886 -1.396 1.00 0.00 C ATOM 163 CG GLU A 9 3.777 1.487 -1.598 1.00 0.00 C ATOM 164 CD GLU A 9 4.696 2.077 -0.547 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.874 1.439 0.512 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.238 3.177 -0.782 1.00 0.00 O ATOM 0 H GLU A 9 0.102 1.365 -2.353 1.00 0.00 H new ATOM 0 HA GLU A 9 2.008 -0.182 -0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.917 2.237 -2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.279 2.724 -0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.858 0.400 -1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.105 1.812 -2.585 1.00 0.00 H new ATOM 173 N LYS A 10 -0.052 1.657 0.808 1.00 0.00 N ATOM 174 CA LYS A 10 -0.521 1.944 2.155 1.00 0.00 C ATOM 175 C LYS A 10 -0.949 0.657 2.844 1.00 0.00 C ATOM 176 O LYS A 10 -0.615 0.422 4.005 1.00 0.00 O ATOM 177 CB LYS A 10 -1.683 2.940 2.118 1.00 0.00 C ATOM 178 CG LYS A 10 -1.306 4.332 2.598 1.00 0.00 C ATOM 179 CD LYS A 10 -0.574 5.113 1.518 1.00 0.00 C ATOM 180 CE LYS A 10 0.494 6.017 2.113 1.00 0.00 C ATOM 181 NZ LYS A 10 1.459 6.490 1.082 1.00 0.00 N ATOM 0 H LYS A 10 -0.661 2.002 0.066 1.00 0.00 H new ATOM 0 HA LYS A 10 0.296 2.391 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.061 3.006 1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.497 2.560 2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.205 4.872 2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.675 4.255 3.484 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.114 4.419 0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.288 5.713 0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.019 6.876 2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.032 5.479 2.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.935 7.350 1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.167 5.749 0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.949 6.701 0.200 1.00 0.00 H new ATOM 195 N LEU A 11 -1.677 -0.185 2.115 1.00 0.00 N ATOM 196 CA LEU A 11 -2.128 -1.457 2.661 1.00 0.00 C ATOM 197 C LEU A 11 -0.946 -2.392 2.867 1.00 0.00 C ATOM 198 O LEU A 11 -1.009 -3.330 3.662 1.00 0.00 O ATOM 199 CB LEU A 11 -3.170 -2.101 1.742 1.00 0.00 C ATOM 200 CG LEU A 11 -4.560 -2.270 2.358 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.528 -3.303 3.473 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.076 -0.937 2.878 1.00 0.00 C ATOM 0 H LEU A 11 -1.964 -0.009 1.152 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.596 -1.271 3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.260 -1.496 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.804 -3.080 1.434 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.240 -2.624 1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.526 -3.410 3.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.201 -4.262 3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.835 -2.979 4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.066 -1.075 3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.395 -0.555 3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.137 -0.225 2.055 1.00 0.00 H new ATOM 214 N PHE A 12 0.139 -2.112 2.160 1.00 0.00 N ATOM 215 CA PHE A 12 1.351 -2.907 2.277 1.00 0.00 C ATOM 216 C PHE A 12 2.081 -2.543 3.563 1.00 0.00 C ATOM 217 O PHE A 12 2.765 -3.375 4.160 1.00 0.00 O ATOM 218 CB PHE A 12 2.262 -2.680 1.067 1.00 0.00 C ATOM 219 CG PHE A 12 2.780 -3.953 0.461 1.00 0.00 C ATOM 220 CD1 PHE A 12 1.904 -4.910 -0.027 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.142 -4.193 0.379 1.00 0.00 C ATOM 222 CE1 PHE A 12 2.377 -6.082 -0.585 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.621 -5.363 -0.177 1.00 0.00 C ATOM 224 CZ PHE A 12 3.738 -6.309 -0.660 1.00 0.00 C ATOM 0 H PHE A 12 0.204 -1.339 1.498 1.00 0.00 H new ATOM 0 HA PHE A 12 1.079 -3.962 2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.713 -2.123 0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.106 -2.060 1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.839 -4.737 0.030 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.837 -3.457 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.684 -6.820 -0.962 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.685 -5.538 -0.234 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.111 -7.224 -1.095 1.00 0.00 H new ATOM 234 N SER A 13 1.915 -1.294 3.993 1.00 0.00 N ATOM 235 CA SER A 13 2.542 -0.820 5.217 1.00 0.00 C ATOM 236 C SER A 13 1.951 -1.541 6.421 1.00 0.00 C ATOM 237 O SER A 13 2.651 -1.824 7.393 1.00 0.00 O ATOM 238 CB SER A 13 2.354 0.691 5.363 1.00 0.00 C ATOM 239 OG SER A 13 3.451 1.398 4.811 1.00 0.00 O ATOM 0 H SER A 13 1.351 -0.595 3.510 1.00 0.00 H new ATOM 0 HA SER A 13 3.610 -1.034 5.166 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.434 0.996 4.865 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.246 0.947 6.417 1.00 0.00 H new ATOM 0 HG SER A 13 3.305 2.361 4.916 1.00 0.00 H new ATOM 245 N LYS A 14 0.657 -1.846 6.345 1.00 0.00 N ATOM 246 CA LYS A 14 -0.019 -2.546 7.428 1.00 0.00 C ATOM 247 C LYS A 14 0.550 -3.949 7.583 1.00 0.00 C ATOM 248 O LYS A 14 0.767 -4.422 8.699 1.00 0.00 O ATOM 249 CB LYS A 14 -1.525 -2.613 7.166 1.00 0.00 C ATOM 250 CG LYS A 14 -2.273 -1.356 7.585 1.00 0.00 C ATOM 251 CD LYS A 14 -3.379 -1.667 8.581 1.00 0.00 C ATOM 252 CE LYS A 14 -4.548 -0.707 8.433 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.653 -1.298 7.628 1.00 0.00 N ATOM 0 H LYS A 14 0.061 -1.620 5.549 1.00 0.00 H new ATOM 0 HA LYS A 14 0.147 -1.994 8.353 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.693 -2.788 6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.940 -3.468 7.700 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.574 -0.646 8.027 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.700 -0.876 6.705 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.726 -2.690 8.434 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.984 -1.607 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.923 -0.436 9.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.205 0.213 7.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.431 -0.612 7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.303 -1.533 6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.998 -2.162 8.093 1.00 0.00 H new ATOM 267 N ILE A 15 0.807 -4.604 6.456 1.00 0.00 N ATOM 268 CA ILE A 15 1.372 -5.945 6.475 1.00 0.00 C ATOM 269 C ILE A 15 2.767 -5.917 7.084 1.00 0.00 C ATOM 270 O ILE A 15 3.210 -6.890 7.695 1.00 0.00 O ATOM 271 CB ILE A 15 1.445 -6.551 5.059 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.083 -6.456 4.368 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.912 -7.998 5.125 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.079 -7.018 2.963 1.00 0.00 C ATOM 0 H ILE A 15 0.634 -4.229 5.523 1.00 0.00 H new ATOM 0 HA ILE A 15 0.715 -6.569 7.081 1.00 0.00 H new ATOM 0 HB ILE A 15 2.168 -5.983 4.474 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.657 -6.988 4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.226 -5.411 4.334 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.958 -8.412 4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.901 -8.041 5.581 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.211 -8.580 5.724 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.918 -6.918 2.534 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.795 -6.470 2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.357 -8.071 2.992 1.00 0.00 H new ATOM 286 N TRP A 16 3.450 -4.786 6.925 1.00 0.00 N ATOM 287 CA TRP A 16 4.789 -4.621 7.472 1.00 0.00 C ATOM 288 C TRP A 16 4.735 -4.469 8.987 1.00 0.00 C ATOM 289 O TRP A 16 5.730 -4.681 9.680 1.00 0.00 O ATOM 290 CB TRP A 16 5.476 -3.407 6.844 1.00 0.00 C ATOM 291 CG TRP A 16 6.936 -3.619 6.582 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.541 -4.782 6.199 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.976 -2.640 6.684 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.893 -4.585 6.056 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.185 -3.278 6.348 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.002 -1.285 7.025 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.405 -2.607 6.344 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.214 -0.620 7.022 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.401 -1.282 6.683 1.00 0.00 C ATOM 0 H TRP A 16 3.096 -3.972 6.422 1.00 0.00 H new ATOM 0 HA TRP A 16 5.368 -5.513 7.234 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.978 -3.162 5.906 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.354 -2.548 7.504 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.031 -5.719 6.033 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.570 -5.296 5.778 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.091 -0.767 7.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.322 -3.115 6.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.246 0.427 7.285 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.332 -0.735 6.689 1.00 0.00 H new ATOM 310 N ASN A 17 3.563 -4.109 9.491 1.00 0.00 N ATOM 311 CA ASN A 17 3.366 -3.936 10.924 1.00 0.00 C ATOM 312 C ASN A 17 3.180 -5.287 11.605 1.00 0.00 C ATOM 313 O ASN A 17 3.558 -5.468 12.763 1.00 0.00 O ATOM 314 CB ASN A 17 2.152 -3.044 11.192 1.00 0.00 C ATOM 315 CG ASN A 17 2.403 -1.597 10.816 1.00 0.00 C ATOM 316 OD1 ASN A 17 3.543 -1.132 10.815 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.335 -0.876 10.495 1.00 0.00 N ATOM 0 H ASN A 17 2.732 -3.931 8.927 1.00 0.00 H new ATOM 0 HA ASN A 17 4.254 -3.456 11.336 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.297 -3.420 10.629 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.888 -3.102 12.248 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.441 0.104 10.234 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.409 -1.303 10.509 1.00 0.00 H new ATOM 324 N ASP A 18 2.597 -6.235 10.876 1.00 0.00 N ATOM 325 CA ASP A 18 2.363 -7.572 11.409 1.00 0.00 C ATOM 326 C ASP A 18 3.615 -8.435 11.283 1.00 0.00 C ATOM 327 O ASP A 18 3.853 -9.324 12.101 1.00 0.00 O ATOM 328 CB ASP A 18 1.195 -8.237 10.677 1.00 0.00 C ATOM 329 CG ASP A 18 0.406 -9.169 11.575 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.105 -8.701 12.614 1.00 0.00 O ATOM 331 OD2 ASP A 18 0.297 -10.366 11.238 1.00 0.00 O ATOM 0 H ASP A 18 2.279 -6.101 9.916 1.00 0.00 H new ATOM 0 HA ASP A 18 2.114 -7.477 12.466 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.531 -7.467 10.283 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.576 -8.796 9.823 1.00 0.00 H new ATOM 336 N LYS A 19 4.413 -8.166 10.253 1.00 0.00 N ATOM 337 CA LYS A 19 5.641 -8.917 10.020 1.00 0.00 C ATOM 338 C LYS A 19 6.740 -8.476 10.982 1.00 0.00 C ATOM 339 O LYS A 19 7.366 -7.434 10.791 1.00 0.00 O ATOM 340 CB LYS A 19 6.109 -8.733 8.575 1.00 0.00 C ATOM 341 CG LYS A 19 6.809 -9.954 8.001 1.00 0.00 C ATOM 342 CD LYS A 19 8.278 -9.991 8.390 1.00 0.00 C ATOM 343 CE LYS A 19 8.887 -11.360 8.134 1.00 0.00 C ATOM 344 NZ LYS A 19 9.856 -11.745 9.197 1.00 0.00 N ATOM 0 H LYS A 19 4.230 -7.433 9.567 1.00 0.00 H new ATOM 0 HA LYS A 19 5.431 -9.972 10.196 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.248 -8.492 7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.786 -7.880 8.527 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.315 -10.858 8.357 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.720 -9.948 6.915 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.825 -9.237 7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.383 -9.736 9.445 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.094 -12.105 8.079 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.391 -11.358 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.249 -12.684 8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.627 -11.048 9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.370 -11.772 10.116 1.00 0.00 H new