USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -89:sc= 1.17 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=-0.037) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.090 10.322 3.632 1.00 0.00 N ATOM 58 CA VAL A 4 0.236 9.616 2.367 1.00 0.00 C ATOM 59 C VAL A 4 0.413 8.137 2.681 1.00 0.00 C ATOM 60 O VAL A 4 0.241 7.267 1.828 1.00 0.00 O ATOM 61 CB VAL A 4 1.445 10.123 1.557 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.460 9.500 0.169 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.429 11.642 1.467 1.00 0.00 C ATOM 0 HA VAL A 4 -0.651 9.791 1.758 1.00 0.00 H new ATOM 0 HB VAL A 4 2.356 9.822 2.074 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.321 9.871 -0.387 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.525 8.416 0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.545 9.767 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.290 11.981 0.891 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.513 11.968 0.975 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.473 12.066 2.470 1.00 0.00 H new ATOM 73 N PHE A 5 0.735 7.884 3.952 1.00 0.00 N ATOM 74 CA PHE A 5 0.923 6.550 4.484 1.00 0.00 C ATOM 75 C PHE A 5 -0.177 5.608 4.022 1.00 0.00 C ATOM 76 O PHE A 5 0.026 4.401 3.892 1.00 0.00 O ATOM 77 CB PHE A 5 0.941 6.642 6.012 1.00 0.00 C ATOM 78 CG PHE A 5 1.387 5.379 6.693 1.00 0.00 C ATOM 79 CD1 PHE A 5 2.490 4.680 6.230 1.00 0.00 C ATOM 80 CD2 PHE A 5 0.702 4.892 7.794 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.903 3.518 6.854 1.00 0.00 C ATOM 82 CE2 PHE A 5 1.109 3.730 8.422 1.00 0.00 C ATOM 83 CZ PHE A 5 2.211 3.042 7.952 1.00 0.00 C ATOM 0 H PHE A 5 0.873 8.620 4.645 1.00 0.00 H new ATOM 0 HA PHE A 5 1.866 6.145 4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.602 7.456 6.309 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.059 6.899 6.363 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.033 5.047 5.372 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.160 5.426 8.166 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.765 2.983 6.484 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.566 3.360 9.279 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.531 2.134 8.441 1.00 0.00 H new ATOM 93 N LYS A 6 -1.335 6.181 3.768 1.00 0.00 N ATOM 94 CA LYS A 6 -2.486 5.420 3.306 1.00 0.00 C ATOM 95 C LYS A 6 -2.204 4.819 1.937 1.00 0.00 C ATOM 96 O LYS A 6 -2.529 3.660 1.677 1.00 0.00 O ATOM 97 CB LYS A 6 -3.729 6.311 3.243 1.00 0.00 C ATOM 98 CG LYS A 6 -5.024 5.537 3.057 1.00 0.00 C ATOM 99 CD LYS A 6 -6.231 6.463 3.033 1.00 0.00 C ATOM 100 CE LYS A 6 -7.114 6.263 4.255 1.00 0.00 C ATOM 101 NZ LYS A 6 -8.150 5.219 4.026 1.00 0.00 N ATOM 0 H LYS A 6 -1.509 7.181 3.874 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.673 4.613 4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.794 6.896 4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.617 7.019 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.980 4.971 2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.136 4.814 3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.895 7.499 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.813 6.281 2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.496 5.980 5.107 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.598 7.205 4.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.731 5.113 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.756 5.500 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.688 4.314 3.807 1.00 0.00 H new ATOM 115 N ARG A 7 -1.582 5.609 1.066 1.00 0.00 N ATOM 116 CA ARG A 7 -1.244 5.140 -0.270 1.00 0.00 C ATOM 117 C ARG A 7 -0.287 3.960 -0.185 1.00 0.00 C ATOM 118 O ARG A 7 -0.393 3.003 -0.953 1.00 0.00 O ATOM 119 CB ARG A 7 -0.613 6.264 -1.092 1.00 0.00 C ATOM 120 CG ARG A 7 -1.630 7.173 -1.763 1.00 0.00 C ATOM 121 CD ARG A 7 -1.989 8.359 -0.880 1.00 0.00 C ATOM 122 NE ARG A 7 -3.379 8.309 -0.436 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.413 8.670 -1.192 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.218 9.106 -2.431 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.646 8.594 -0.710 1.00 0.00 N ATOM 0 H ARG A 7 -1.304 6.571 1.262 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.162 4.820 -0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.025 6.864 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.031 5.827 -1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.228 7.532 -2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.531 6.604 -1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.331 8.376 -0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.817 9.285 -1.429 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.569 7.978 0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.272 9.166 -2.808 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.014 9.381 -3.006 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.802 8.259 0.241 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.438 8.871 -1.290 1.00 0.00 H new ATOM 139 N LEU A 8 0.643 4.029 0.764 1.00 0.00 N ATOM 140 CA LEU A 8 1.610 2.959 0.957 1.00 0.00 C ATOM 141 C LEU A 8 0.897 1.676 1.361 1.00 0.00 C ATOM 142 O LEU A 8 1.315 0.578 0.993 1.00 0.00 O ATOM 143 CB LEU A 8 2.636 3.349 2.022 1.00 0.00 C ATOM 144 CG LEU A 8 3.847 4.126 1.500 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.283 5.178 2.508 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.994 3.176 1.190 1.00 0.00 C ATOM 0 H LEU A 8 0.745 4.813 1.408 1.00 0.00 H new ATOM 0 HA LEU A 8 2.134 2.791 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.138 3.950 2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.989 2.443 2.514 1.00 0.00 H new ATOM 0 HG LEU A 8 3.560 4.633 0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.145 5.720 2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.464 5.876 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.553 4.693 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.847 3.744 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.279 2.642 2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.678 2.460 0.431 1.00 0.00 H new ATOM 158 N GLU A 9 -0.193 1.824 2.109 1.00 0.00 N ATOM 159 CA GLU A 9 -0.972 0.675 2.546 1.00 0.00 C ATOM 160 C GLU A 9 -1.602 -0.016 1.346 1.00 0.00 C ATOM 161 O GLU A 9 -1.754 -1.237 1.327 1.00 0.00 O ATOM 162 CB GLU A 9 -2.056 1.108 3.535 1.00 0.00 C ATOM 163 CG GLU A 9 -1.601 1.085 4.985 1.00 0.00 C ATOM 164 CD GLU A 9 -1.584 -0.314 5.569 1.00 0.00 C ATOM 165 OE1 GLU A 9 -1.076 -1.233 4.892 1.00 0.00 O ATOM 166 OE2 GLU A 9 -2.077 -0.491 6.702 1.00 0.00 O ATOM 0 H GLU A 9 -0.554 2.725 2.423 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.306 -0.026 3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.385 2.116 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.920 0.453 3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.602 1.516 5.055 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.263 1.715 5.580 1.00 0.00 H new ATOM 173 N LYS A 10 -1.953 0.775 0.335 1.00 0.00 N ATOM 174 CA LYS A 10 -2.549 0.236 -0.877 1.00 0.00 C ATOM 175 C LYS A 10 -1.528 -0.605 -1.629 1.00 0.00 C ATOM 176 O LYS A 10 -1.820 -1.725 -2.049 1.00 0.00 O ATOM 177 CB LYS A 10 -3.066 1.366 -1.771 1.00 0.00 C ATOM 178 CG LYS A 10 -4.543 1.668 -1.577 1.00 0.00 C ATOM 179 CD LYS A 10 -5.177 2.190 -2.856 1.00 0.00 C ATOM 180 CE LYS A 10 -5.899 1.086 -3.611 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.730 1.218 -5.084 1.00 0.00 N ATOM 0 H LYS A 10 -1.834 1.788 0.334 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.393 -0.395 -0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.490 2.269 -1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.892 1.102 -2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.061 0.765 -1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.664 2.405 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.880 2.988 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.407 2.625 -3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.519 0.117 -3.288 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.960 1.111 -3.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.237 0.446 -5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.115 2.132 -5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.719 1.168 -5.323 1.00 0.00 H new ATOM 195 N LEU A 11 -0.322 -0.067 -1.779 1.00 0.00 N ATOM 196 CA LEU A 11 0.743 -0.785 -2.463 1.00 0.00 C ATOM 197 C LEU A 11 1.120 -2.028 -1.670 1.00 0.00 C ATOM 198 O LEU A 11 1.505 -3.049 -2.240 1.00 0.00 O ATOM 199 CB LEU A 11 1.965 0.116 -2.653 1.00 0.00 C ATOM 200 CG LEU A 11 2.678 -0.037 -3.998 1.00 0.00 C ATOM 201 CD1 LEU A 11 2.068 0.896 -5.033 1.00 0.00 C ATOM 202 CD2 LEU A 11 4.167 0.234 -3.845 1.00 0.00 C ATOM 0 H LEU A 11 -0.060 0.858 -1.438 1.00 0.00 H new ATOM 0 HA LEU A 11 0.386 -1.087 -3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.653 1.154 -2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.678 -0.091 -1.855 1.00 0.00 H new ATOM 0 HG LEU A 11 2.549 -1.063 -4.342 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.587 0.774 -5.984 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.013 0.656 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.166 1.928 -4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.659 0.121 -4.811 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.316 1.250 -3.479 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.595 -0.474 -3.135 1.00 0.00 H new ATOM 214 N PHE A 12 0.988 -1.941 -0.349 1.00 0.00 N ATOM 215 CA PHE A 12 1.296 -3.066 0.520 1.00 0.00 C ATOM 216 C PHE A 12 0.276 -4.176 0.309 1.00 0.00 C ATOM 217 O PHE A 12 0.596 -5.359 0.424 1.00 0.00 O ATOM 218 CB PHE A 12 1.305 -2.625 1.986 1.00 0.00 C ATOM 219 CG PHE A 12 2.535 -3.055 2.733 1.00 0.00 C ATOM 220 CD1 PHE A 12 2.835 -4.399 2.886 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.392 -2.114 3.282 1.00 0.00 C ATOM 222 CE1 PHE A 12 3.967 -4.797 3.573 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.525 -2.506 3.970 1.00 0.00 C ATOM 224 CZ PHE A 12 4.812 -3.849 4.115 1.00 0.00 C ATOM 0 H PHE A 12 0.670 -1.104 0.139 1.00 0.00 H new ATOM 0 HA PHE A 12 2.288 -3.442 0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.223 -1.539 2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.426 -3.032 2.485 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.177 -5.144 2.464 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.172 -1.062 3.171 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.190 -5.848 3.685 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.185 -1.763 4.393 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.697 -4.158 4.652 1.00 0.00 H new ATOM 234 N SER A 13 -0.954 -3.786 -0.016 1.00 0.00 N ATOM 235 CA SER A 13 -2.017 -4.750 -0.260 1.00 0.00 C ATOM 236 C SER A 13 -1.689 -5.593 -1.484 1.00 0.00 C ATOM 237 O SER A 13 -2.030 -6.774 -1.547 1.00 0.00 O ATOM 238 CB SER A 13 -3.355 -4.034 -0.456 1.00 0.00 C ATOM 239 OG SER A 13 -3.490 -3.555 -1.783 1.00 0.00 O ATOM 0 H SER A 13 -1.236 -2.811 -0.116 1.00 0.00 H new ATOM 0 HA SER A 13 -2.098 -5.404 0.608 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.173 -4.717 -0.228 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.431 -3.202 0.244 1.00 0.00 H new ATOM 0 HG SER A 13 -3.120 -2.650 -1.843 1.00 0.00 H new ATOM 245 N LYS A 14 -1.013 -4.981 -2.454 1.00 0.00 N ATOM 246 CA LYS A 14 -0.630 -5.683 -3.671 1.00 0.00 C ATOM 247 C LYS A 14 0.351 -6.803 -3.349 1.00 0.00 C ATOM 248 O LYS A 14 0.358 -7.844 -4.006 1.00 0.00 O ATOM 249 CB LYS A 14 -0.008 -4.712 -4.676 1.00 0.00 C ATOM 250 CG LYS A 14 0.397 -5.369 -5.985 1.00 0.00 C ATOM 251 CD LYS A 14 1.469 -4.566 -6.704 1.00 0.00 C ATOM 252 CE LYS A 14 1.923 -5.259 -7.978 1.00 0.00 C ATOM 253 NZ LYS A 14 2.553 -4.308 -8.935 1.00 0.00 N ATOM 0 H LYS A 14 -0.721 -4.004 -2.419 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.526 -6.117 -4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.719 -3.913 -4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.869 -4.248 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.765 -6.376 -5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.477 -5.469 -6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.083 -3.576 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.323 -4.423 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.634 -6.047 -7.729 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.068 -5.740 -8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.848 -4.821 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.867 -3.570 -9.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.384 -3.868 -8.491 1.00 0.00 H new ATOM 267 N ILE A 15 1.173 -6.585 -2.326 1.00 0.00 N ATOM 268 CA ILE A 15 2.150 -7.583 -1.912 1.00 0.00 C ATOM 269 C ILE A 15 1.450 -8.819 -1.363 1.00 0.00 C ATOM 270 O ILE A 15 1.922 -9.942 -1.538 1.00 0.00 O ATOM 271 CB ILE A 15 3.109 -7.027 -0.841 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.711 -5.698 -1.304 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.207 -8.035 -0.537 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.662 -5.084 -0.299 1.00 0.00 C ATOM 0 H ILE A 15 1.181 -5.729 -1.771 1.00 0.00 H new ATOM 0 HA ILE A 15 2.731 -7.851 -2.794 1.00 0.00 H new ATOM 0 HB ILE A 15 2.544 -6.849 0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.240 -5.856 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.904 -4.994 -1.507 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.876 -7.627 0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.761 -8.959 -0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.772 -8.242 -1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.051 -4.145 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.132 -4.895 0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.489 -5.770 -0.114 1.00 0.00 H new ATOM 286 N TRP A 16 0.314 -8.604 -0.707 1.00 0.00 N ATOM 287 CA TRP A 16 -0.458 -9.703 -0.142 1.00 0.00 C ATOM 288 C TRP A 16 -1.032 -10.573 -1.254 1.00 0.00 C ATOM 289 O TRP A 16 -1.182 -11.785 -1.093 1.00 0.00 O ATOM 290 CB TRP A 16 -1.586 -9.164 0.743 1.00 0.00 C ATOM 291 CG TRP A 16 -1.359 -9.404 2.205 1.00 0.00 C ATOM 292 CD1 TRP A 16 -1.776 -10.482 2.932 1.00 0.00 C ATOM 293 CD2 TRP A 16 -0.663 -8.547 3.117 1.00 0.00 C ATOM 294 NE1 TRP A 16 -1.381 -10.348 4.241 1.00 0.00 N ATOM 295 CE2 TRP A 16 -0.697 -9.169 4.380 1.00 0.00 C ATOM 296 CE3 TRP A 16 -0.015 -7.316 2.989 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -0.106 -8.599 5.506 1.00 0.00 C ATOM 298 CZ3 TRP A 16 0.571 -6.752 4.108 1.00 0.00 C ATOM 299 CH2 TRP A 16 0.522 -7.394 5.351 1.00 0.00 C ATOM 0 H TRP A 16 -0.091 -7.680 -0.554 1.00 0.00 H new ATOM 0 HA TRP A 16 0.206 -10.312 0.472 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.694 -8.093 0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.525 -9.631 0.447 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.334 -11.317 2.536 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.567 -11.017 4.988 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.028 -6.814 2.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.143 -9.091 6.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.075 -5.801 4.021 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.990 -6.928 6.206 1.00 0.00 H new ATOM 310 N ASN A 17 -1.344 -9.948 -2.385 1.00 0.00 N ATOM 311 CA ASN A 17 -1.893 -10.667 -3.527 1.00 0.00 C ATOM 312 C ASN A 17 -0.826 -11.551 -4.165 1.00 0.00 C ATOM 313 O ASN A 17 -1.133 -12.599 -4.735 1.00 0.00 O ATOM 314 CB ASN A 17 -2.448 -9.682 -4.559 1.00 0.00 C ATOM 315 CG ASN A 17 -3.962 -9.715 -4.633 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.646 -9.642 -3.613 1.00 0.00 O ATOM 317 ND2 ASN A 17 -4.493 -9.827 -5.845 1.00 0.00 N ATOM 0 H ASN A 17 -1.226 -8.946 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.706 -11.302 -3.175 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.121 -8.673 -4.307 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.034 -9.916 -5.540 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.506 -9.855 -5.957 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.887 -9.885 -6.664 1.00 0.00 H new ATOM 324 N TRP A 18 0.429 -11.123 -4.063 1.00 0.00 N ATOM 325 CA TRP A 18 1.542 -11.877 -4.627 1.00 0.00 C ATOM 326 C TRP A 18 1.890 -13.072 -3.744 1.00 0.00 C ATOM 327 O TRP A 18 2.347 -14.105 -4.233 1.00 0.00 O ATOM 328 CB TRP A 18 2.765 -10.973 -4.793 1.00 0.00 C ATOM 329 CG TRP A 18 3.423 -11.104 -6.132 1.00 0.00 C ATOM 330 CD1 TRP A 18 4.733 -11.402 -6.376 1.00 0.00 C ATOM 331 CD2 TRP A 18 2.803 -10.940 -7.412 1.00 0.00 C ATOM 332 NE1 TRP A 18 4.965 -11.434 -7.730 1.00 0.00 N ATOM 333 CE2 TRP A 18 3.796 -11.154 -8.387 1.00 0.00 C ATOM 334 CE3 TRP A 18 1.504 -10.634 -7.829 1.00 0.00 C ATOM 335 CZ2 TRP A 18 3.529 -11.071 -9.752 1.00 0.00 C ATOM 336 CZ3 TRP A 18 1.241 -10.553 -9.183 1.00 0.00 C ATOM 337 CH2 TRP A 18 2.250 -10.770 -10.131 1.00 0.00 C ATOM 0 H TRP A 18 0.700 -10.258 -3.595 1.00 0.00 H new ATOM 0 HA TRP A 18 1.240 -12.248 -5.606 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.464 -9.936 -4.644 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.491 -11.209 -4.015 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.478 -11.586 -5.616 1.00 0.00 H new ATOM 0 HE1 TRP A 18 5.862 -11.634 -8.174 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.720 -10.464 -7.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.305 -11.238 -10.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.241 -10.318 -9.516 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.013 -10.698 -11.182 1.00 0.00 H new ATOM 348 N LYS A 19 1.671 -12.923 -2.441 1.00 0.00 N ATOM 349 CA LYS A 19 1.963 -13.990 -1.491 1.00 0.00 C ATOM 350 C LYS A 19 0.886 -15.070 -1.539 1.00 0.00 C ATOM 351 O LYS A 19 -0.307 -14.772 -1.590 1.00 0.00 O ATOM 352 CB LYS A 19 2.071 -13.425 -0.073 1.00 0.00 C ATOM 353 CG LYS A 19 2.572 -14.434 0.947 1.00 0.00 C ATOM 354 CD LYS A 19 2.102 -14.087 2.351 1.00 0.00 C ATOM 355 CE LYS A 19 0.594 -14.236 2.490 1.00 0.00 C ATOM 356 NZ LYS A 19 0.229 -15.245 3.523 1.00 0.00 N ATOM 0 H LYS A 19 1.293 -12.075 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 19 2.917 -14.439 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.743 -12.567 -0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.092 -13.060 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.218 -15.430 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.661 -14.466 0.924 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.600 -14.735 3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.390 -13.063 2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.157 -13.273 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.168 -14.528 1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.807 -15.317 3.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.625 -16.170 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.614 -14.953 4.444 1.00 0.00 H new