USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 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+ 160:sc= -0.013 (180deg=-0.166) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0778) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= -0.342 (180deg=-0.372) USER MOD Single : A 17 ASN : amide:sc= 0.348 X(o=0.35,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.415 (180deg=-0.83) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -1.160 10.539 2.682 1.00 0.00 N ATOM 58 CA VAL A 4 -1.794 9.397 2.041 1.00 0.00 C ATOM 59 C VAL A 4 -0.727 8.328 1.830 1.00 0.00 C ATOM 60 O VAL A 4 -1.019 7.166 1.552 1.00 0.00 O ATOM 61 CB VAL A 4 -2.429 9.774 0.688 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.387 10.366 -0.249 1.00 0.00 C ATOM 63 CG2 VAL A 4 -3.100 8.563 0.055 1.00 0.00 C ATOM 0 HA VAL A 4 -2.598 9.032 2.680 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.192 10.531 0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.856 10.625 -1.198 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.960 11.262 0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.597 9.636 -0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.542 8.849 -0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.359 7.781 -0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.880 8.191 0.719 1.00 0.00 H new ATOM 73 N PHE A 5 0.524 8.765 1.990 1.00 0.00 N ATOM 74 CA PHE A 5 1.697 7.924 1.859 1.00 0.00 C ATOM 75 C PHE A 5 1.521 6.592 2.569 1.00 0.00 C ATOM 76 O PHE A 5 2.106 5.580 2.181 1.00 0.00 O ATOM 77 CB PHE A 5 2.895 8.685 2.433 1.00 0.00 C ATOM 78 CG PHE A 5 4.217 8.015 2.188 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.519 7.483 0.944 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.157 7.916 3.201 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.735 6.866 0.716 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.374 7.300 2.979 1.00 0.00 C ATOM 83 CZ PHE A 5 6.663 6.775 1.734 1.00 0.00 C ATOM 0 H PHE A 5 0.745 9.734 2.219 1.00 0.00 H new ATOM 0 HA PHE A 5 1.858 7.697 0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.920 9.685 1.999 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.754 8.807 3.507 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.796 7.551 0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.936 8.325 4.176 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.959 6.456 -0.258 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.098 7.229 3.777 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.614 6.294 1.557 1.00 0.00 H new ATOM 93 N LYS A 6 0.704 6.605 3.599 1.00 0.00 N ATOM 94 CA LYS A 6 0.426 5.403 4.373 1.00 0.00 C ATOM 95 C LYS A 6 -0.364 4.412 3.531 1.00 0.00 C ATOM 96 O LYS A 6 -0.118 3.207 3.576 1.00 0.00 O ATOM 97 CB LYS A 6 -0.345 5.751 5.648 1.00 0.00 C ATOM 98 CG LYS A 6 0.150 5.009 6.879 1.00 0.00 C ATOM 99 CD LYS A 6 -0.364 5.649 8.159 1.00 0.00 C ATOM 100 CE LYS A 6 -1.511 4.853 8.759 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.056 3.542 9.299 1.00 0.00 N ATOM 0 H LYS A 6 0.215 7.438 3.926 1.00 0.00 H new ATOM 0 HA LYS A 6 1.373 4.946 4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.271 6.824 5.826 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.401 5.525 5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.176 3.970 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.240 5.001 6.887 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.448 5.721 8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.696 6.666 7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.976 5.432 9.557 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.274 4.687 7.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.756 3.185 9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.954 2.862 8.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.139 3.662 9.775 1.00 0.00 H new ATOM 115 N ARG A 7 -1.304 4.932 2.750 1.00 0.00 N ATOM 116 CA ARG A 7 -2.116 4.095 1.882 1.00 0.00 C ATOM 117 C ARG A 7 -1.231 3.384 0.866 1.00 0.00 C ATOM 118 O ARG A 7 -1.518 2.260 0.454 1.00 0.00 O ATOM 119 CB ARG A 7 -3.175 4.933 1.163 1.00 0.00 C ATOM 120 CG ARG A 7 -4.518 4.955 1.874 1.00 0.00 C ATOM 121 CD ARG A 7 -4.427 5.667 3.213 1.00 0.00 C ATOM 122 NE ARG A 7 -4.115 4.747 4.303 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.317 5.024 5.589 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.831 6.194 5.950 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.005 4.130 6.517 1.00 0.00 N ATOM 0 H ARG A 7 -1.521 5.928 2.702 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.624 3.350 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.810 5.955 1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.313 4.542 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.256 5.453 1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.867 3.934 2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.660 6.440 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.372 6.169 3.422 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.719 3.838 4.065 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.073 6.885 5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.984 6.401 6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.610 3.230 6.245 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.160 4.343 7.502 1.00 0.00 H new ATOM 139 N LEU A 8 -0.144 4.046 0.473 1.00 0.00 N ATOM 140 CA LEU A 8 0.790 3.470 -0.484 1.00 0.00 C ATOM 141 C LEU A 8 1.429 2.216 0.094 1.00 0.00 C ATOM 142 O LEU A 8 1.579 1.209 -0.597 1.00 0.00 O ATOM 143 CB LEU A 8 1.869 4.487 -0.859 1.00 0.00 C ATOM 144 CG LEU A 8 2.617 4.187 -2.161 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.791 5.454 -2.985 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.969 3.553 -1.865 1.00 0.00 C ATOM 0 H LEU A 8 0.108 4.978 0.803 1.00 0.00 H new ATOM 0 HA LEU A 8 0.239 3.201 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.407 5.471 -0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.593 4.542 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 8 2.024 3.480 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.325 5.219 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.812 5.867 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.361 6.185 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.487 3.346 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.567 4.237 -1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.822 2.621 -1.319 1.00 0.00 H new ATOM 158 N GLU A 9 1.791 2.276 1.373 1.00 0.00 N ATOM 159 CA GLU A 9 2.396 1.133 2.040 1.00 0.00 C ATOM 160 C GLU A 9 1.372 0.017 2.186 1.00 0.00 C ATOM 161 O GLU A 9 1.714 -1.165 2.150 1.00 0.00 O ATOM 162 CB GLU A 9 2.941 1.535 3.411 1.00 0.00 C ATOM 163 CG GLU A 9 4.207 2.374 3.339 1.00 0.00 C ATOM 164 CD GLU A 9 4.997 2.348 4.633 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.609 1.302 4.934 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.003 3.374 5.345 1.00 0.00 O ATOM 0 H GLU A 9 1.676 3.100 1.963 1.00 0.00 H new ATOM 0 HA GLU A 9 3.228 0.775 1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.175 2.094 3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.144 0.634 3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.835 2.009 2.527 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.943 3.404 3.099 1.00 0.00 H new ATOM 173 N LYS A 10 0.108 0.402 2.332 1.00 0.00 N ATOM 174 CA LYS A 10 -0.970 -0.566 2.460 1.00 0.00 C ATOM 175 C LYS A 10 -1.178 -1.286 1.135 1.00 0.00 C ATOM 176 O LYS A 10 -1.560 -2.456 1.104 1.00 0.00 O ATOM 177 CB LYS A 10 -2.263 0.126 2.899 1.00 0.00 C ATOM 178 CG LYS A 10 -2.852 -0.444 4.179 1.00 0.00 C ATOM 179 CD LYS A 10 -4.279 0.033 4.396 1.00 0.00 C ATOM 180 CE LYS A 10 -5.120 -1.027 5.089 1.00 0.00 C ATOM 181 NZ LYS A 10 -4.524 -1.450 6.386 1.00 0.00 N ATOM 0 H LYS A 10 -0.192 1.376 2.364 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.698 -1.297 3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.067 1.189 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.000 0.042 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.834 -1.533 4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.235 -0.148 5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.273 0.943 4.995 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.729 0.286 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.124 -0.639 5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.221 -1.894 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.191 -2.070 6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.638 -1.966 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.326 -0.611 6.967 1.00 0.00 H new ATOM 195 N LEU A 11 -0.909 -0.581 0.039 1.00 0.00 N ATOM 196 CA LEU A 11 -1.051 -1.158 -1.289 1.00 0.00 C ATOM 197 C LEU A 11 -0.042 -2.281 -1.482 1.00 0.00 C ATOM 198 O LEU A 11 -0.325 -3.276 -2.151 1.00 0.00 O ATOM 199 CB LEU A 11 -0.856 -0.086 -2.364 1.00 0.00 C ATOM 200 CG LEU A 11 -1.045 -0.570 -3.803 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.497 -0.423 -4.230 1.00 0.00 C ATOM 202 CD2 LEU A 11 -0.130 0.195 -4.747 1.00 0.00 C ATOM 0 H LEU A 11 -0.592 0.389 0.047 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.058 -1.565 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.557 0.728 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.147 0.328 -2.265 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.780 -1.626 -3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.612 -0.772 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.132 -1.016 -3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.790 0.625 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.278 -0.162 -5.766 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.364 1.259 -4.698 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.908 0.038 -4.454 1.00 0.00 H new ATOM 214 N PHE A 12 1.135 -2.121 -0.881 1.00 0.00 N ATOM 215 CA PHE A 12 2.180 -3.131 -0.980 1.00 0.00 C ATOM 216 C PHE A 12 1.724 -4.428 -0.324 1.00 0.00 C ATOM 217 O PHE A 12 2.063 -5.520 -0.780 1.00 0.00 O ATOM 218 CB PHE A 12 3.469 -2.633 -0.322 1.00 0.00 C ATOM 219 CG PHE A 12 4.596 -3.625 -0.380 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.349 -3.771 -1.534 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.901 -4.412 0.719 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.385 -4.684 -1.591 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.936 -5.326 0.669 1.00 0.00 C ATOM 224 CZ PHE A 12 6.679 -5.462 -0.488 1.00 0.00 C ATOM 0 H PHE A 12 1.386 -1.305 -0.323 1.00 0.00 H new ATOM 0 HA PHE A 12 2.378 -3.321 -2.035 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.783 -1.710 -0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.264 -2.389 0.720 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.124 -3.164 -2.399 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.323 -4.310 1.625 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.964 -4.789 -2.497 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.164 -5.933 1.533 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.489 -6.176 -0.530 1.00 0.00 H new ATOM 234 N SER A 13 0.944 -4.299 0.746 1.00 0.00 N ATOM 235 CA SER A 13 0.433 -5.463 1.457 1.00 0.00 C ATOM 236 C SER A 13 -0.515 -6.253 0.566 1.00 0.00 C ATOM 237 O SER A 13 -0.552 -7.483 0.616 1.00 0.00 O ATOM 238 CB SER A 13 -0.283 -5.034 2.739 1.00 0.00 C ATOM 239 OG SER A 13 0.012 -5.917 3.808 1.00 0.00 O ATOM 0 H SER A 13 0.654 -3.403 1.137 1.00 0.00 H new ATOM 0 HA SER A 13 1.275 -6.101 1.725 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.018 -4.021 3.006 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.359 -5.012 2.568 1.00 0.00 H new ATOM 0 HG SER A 13 -0.456 -5.620 4.616 1.00 0.00 H new ATOM 245 N LYS A 14 -1.274 -5.539 -0.259 1.00 0.00 N ATOM 246 CA LYS A 14 -2.213 -6.177 -1.171 1.00 0.00 C ATOM 247 C LYS A 14 -1.461 -6.997 -2.210 1.00 0.00 C ATOM 248 O LYS A 14 -1.907 -8.072 -2.611 1.00 0.00 O ATOM 249 CB LYS A 14 -3.089 -5.128 -1.858 1.00 0.00 C ATOM 250 CG LYS A 14 -3.904 -4.288 -0.888 1.00 0.00 C ATOM 251 CD LYS A 14 -4.563 -3.110 -1.587 1.00 0.00 C ATOM 252 CE LYS A 14 -5.245 -2.182 -0.594 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.303 -1.172 -0.038 1.00 0.00 N ATOM 0 H LYS A 14 -1.256 -4.521 -0.314 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.857 -6.843 -0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.455 -4.470 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.766 -5.629 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.668 -4.909 -0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.258 -3.923 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.813 -2.554 -2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.295 -3.476 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.075 -1.673 -1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.668 -2.770 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.822 -0.518 0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.561 -1.653 0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.867 -0.638 -0.817 1.00 0.00 H new ATOM 267 N ILE A 15 -0.306 -6.490 -2.630 1.00 0.00 N ATOM 268 CA ILE A 15 0.516 -7.187 -3.608 1.00 0.00 C ATOM 269 C ILE A 15 1.038 -8.492 -3.022 1.00 0.00 C ATOM 270 O ILE A 15 1.263 -9.464 -3.743 1.00 0.00 O ATOM 271 CB ILE A 15 1.708 -6.323 -4.066 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.220 -4.955 -4.546 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.485 -7.029 -5.167 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.341 -4.011 -4.922 1.00 0.00 C ATOM 0 H ILE A 15 0.079 -5.602 -2.309 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.112 -7.395 -4.474 1.00 0.00 H new ATOM 0 HB ILE A 15 2.375 -6.174 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.568 -5.093 -5.408 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.618 -4.497 -3.761 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.323 -6.405 -5.478 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.861 -7.982 -4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.829 -7.207 -6.019 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.921 -3.061 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.981 -3.843 -4.056 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.930 -4.448 -5.729 1.00 0.00 H new ATOM 286 N TRP A 16 1.220 -8.509 -1.704 1.00 0.00 N ATOM 287 CA TRP A 16 1.704 -9.696 -1.015 1.00 0.00 C ATOM 288 C TRP A 16 0.660 -10.806 -1.070 1.00 0.00 C ATOM 289 O TRP A 16 0.998 -11.986 -1.170 1.00 0.00 O ATOM 290 CB TRP A 16 2.041 -9.366 0.440 1.00 0.00 C ATOM 291 CG TRP A 16 2.879 -10.413 1.108 1.00 0.00 C ATOM 292 CD1 TRP A 16 2.554 -11.725 1.297 1.00 0.00 C ATOM 293 CD2 TRP A 16 4.181 -10.235 1.677 1.00 0.00 C ATOM 294 NE1 TRP A 16 3.575 -12.374 1.950 1.00 0.00 N ATOM 295 CE2 TRP A 16 4.585 -11.481 2.193 1.00 0.00 C ATOM 296 CE3 TRP A 16 5.045 -9.143 1.799 1.00 0.00 C ATOM 297 CZ2 TRP A 16 5.814 -11.664 2.821 1.00 0.00 C ATOM 298 CZ3 TRP A 16 6.265 -9.326 2.423 1.00 0.00 C ATOM 299 CH2 TRP A 16 6.640 -10.578 2.926 1.00 0.00 C ATOM 0 H TRP A 16 1.039 -7.712 -1.094 1.00 0.00 H new ATOM 0 HA TRP A 16 2.608 -10.040 -1.516 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.567 -8.412 0.476 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.115 -9.240 1.000 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.630 -12.186 0.980 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.580 -13.360 2.211 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.765 -8.174 1.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.105 -12.628 3.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.940 -8.489 2.524 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.601 -10.689 3.407 1.00 0.00 H new ATOM 310 N ASN A 17 -0.611 -10.418 -1.008 1.00 0.00 N ATOM 311 CA ASN A 17 -1.705 -11.380 -1.055 1.00 0.00 C ATOM 312 C ASN A 17 -1.811 -12.010 -2.440 1.00 0.00 C ATOM 313 O ASN A 17 -2.212 -13.166 -2.578 1.00 0.00 O ATOM 314 CB ASN A 17 -3.026 -10.703 -0.688 1.00 0.00 C ATOM 315 CG ASN A 17 -3.219 -10.587 0.811 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.009 -11.321 1.406 1.00 0.00 O ATOM 317 ND2 ASN A 17 -2.497 -9.661 1.431 1.00 0.00 N ATOM 0 H ASN A 17 -0.907 -9.445 -0.925 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.496 -12.167 -0.330 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.058 -9.709 -1.134 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.853 -11.270 -1.115 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.585 -9.536 2.440 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.854 -9.074 0.899 1.00 0.00 H new ATOM 324 N TRP A 18 -1.448 -11.243 -3.464 1.00 0.00 N ATOM 325 CA TRP A 18 -1.502 -11.727 -4.838 1.00 0.00 C ATOM 326 C TRP A 18 -0.254 -12.537 -5.176 1.00 0.00 C ATOM 327 O TRP A 18 -0.308 -13.475 -5.972 1.00 0.00 O ATOM 328 CB TRP A 18 -1.645 -10.553 -5.809 1.00 0.00 C ATOM 329 CG TRP A 18 -2.678 -10.783 -6.870 1.00 0.00 C ATOM 330 CD1 TRP A 18 -2.551 -11.562 -7.984 1.00 0.00 C ATOM 331 CD2 TRP A 18 -3.997 -10.227 -6.917 1.00 0.00 C ATOM 332 NE1 TRP A 18 -3.710 -11.524 -8.721 1.00 0.00 N ATOM 333 CE2 TRP A 18 -4.613 -10.711 -8.086 1.00 0.00 C ATOM 334 CE3 TRP A 18 -4.718 -9.367 -6.083 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -5.914 -10.364 -8.442 1.00 0.00 C ATOM 336 CZ3 TRP A 18 -6.009 -9.023 -6.437 1.00 0.00 C ATOM 337 CH2 TRP A 18 -6.595 -9.521 -7.607 1.00 0.00 C ATOM 0 H TRP A 18 -1.114 -10.284 -3.367 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.372 -12.376 -4.937 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -1.905 -9.656 -5.247 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.682 -10.364 -6.284 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.668 -12.126 -8.247 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.872 -12.020 -9.598 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.274 -8.978 -5.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.369 -10.746 -9.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.575 -8.359 -5.801 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.606 -9.234 -7.856 1.00 0.00 H new ATOM 348 N LYS A 19 0.868 -12.170 -4.566 1.00 0.00 N ATOM 349 CA LYS A 19 2.128 -12.864 -4.803 1.00 0.00 C ATOM 350 C LYS A 19 2.083 -14.279 -4.237 1.00 0.00 C ATOM 351 O LYS A 19 1.999 -14.473 -3.025 1.00 0.00 O ATOM 352 CB LYS A 19 3.289 -12.089 -4.176 1.00 0.00 C ATOM 353 CG LYS A 19 4.658 -12.576 -4.625 1.00 0.00 C ATOM 354 CD LYS A 19 5.547 -12.920 -3.440 1.00 0.00 C ATOM 355 CE LYS A 19 6.285 -11.696 -2.923 1.00 0.00 C ATOM 356 NZ LYS A 19 5.346 -10.628 -2.483 1.00 0.00 N ATOM 0 H LYS A 19 0.930 -11.396 -3.904 1.00 0.00 H new ATOM 0 HA LYS A 19 2.282 -12.926 -5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.188 -11.033 -4.427 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.223 -12.167 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.542 -13.454 -5.260 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.138 -11.806 -5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.941 -13.345 -2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.267 -13.683 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.925 -11.983 -2.089 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.937 -11.307 -3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.864 -9.919 -1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.923 -10.172 -3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.594 -11.046 -1.899 1.00 0.00 H new