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 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) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.135 10.322 3.088 1.00 0.00 N ATOM 58 CA VAL A 4 -0.222 9.455 1.923 1.00 0.00 C ATOM 59 C VAL A 4 0.154 8.045 2.365 1.00 0.00 C ATOM 60 O VAL A 4 -0.113 7.057 1.680 1.00 0.00 O ATOM 61 CB VAL A 4 0.719 9.914 0.791 1.00 0.00 C ATOM 62 CG1 VAL A 4 2.160 9.959 1.276 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.585 9.003 -0.421 1.00 0.00 C ATOM 0 HA VAL A 4 -1.237 9.489 1.528 1.00 0.00 H new ATOM 0 HB VAL A 4 0.429 10.922 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.808 10.285 0.462 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.242 10.658 2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.464 8.966 1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.257 9.344 -1.208 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.844 7.982 -0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.442 9.029 -0.784 1.00 0.00 H new ATOM 73 N PHE A 5 0.766 7.990 3.550 1.00 0.00 N ATOM 74 CA PHE A 5 1.195 6.758 4.183 1.00 0.00 C ATOM 75 C PHE A 5 0.139 5.670 4.072 1.00 0.00 C ATOM 76 O PHE A 5 0.449 4.480 4.033 1.00 0.00 O ATOM 77 CB PHE A 5 1.503 7.058 5.652 1.00 0.00 C ATOM 78 CG PHE A 5 2.165 5.924 6.380 1.00 0.00 C ATOM 79 CD1 PHE A 5 3.545 5.802 6.391 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.407 4.980 7.053 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.157 4.759 7.061 1.00 0.00 C ATOM 82 CE2 PHE A 5 2.013 3.935 7.725 1.00 0.00 C ATOM 83 CZ PHE A 5 3.390 3.825 7.729 1.00 0.00 C ATOM 0 H PHE A 5 0.978 8.822 4.101 1.00 0.00 H new ATOM 0 HA PHE A 5 2.085 6.386 3.675 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.147 7.936 5.706 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.574 7.312 6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.150 6.530 5.870 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.330 5.061 7.053 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.234 4.675 7.062 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.411 3.206 8.246 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.866 3.010 8.254 1.00 0.00 H new ATOM 93 N LYS A 6 -1.103 6.097 4.015 1.00 0.00 N ATOM 94 CA LYS A 6 -2.227 5.179 3.899 1.00 0.00 C ATOM 95 C LYS A 6 -2.190 4.469 2.554 1.00 0.00 C ATOM 96 O LYS A 6 -2.378 3.255 2.475 1.00 0.00 O ATOM 97 CB LYS A 6 -3.551 5.929 4.065 1.00 0.00 C ATOM 98 CG LYS A 6 -4.577 5.175 4.897 1.00 0.00 C ATOM 99 CD LYS A 6 -5.328 6.108 5.834 1.00 0.00 C ATOM 100 CE LYS A 6 -6.791 5.715 5.957 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.976 4.532 6.842 1.00 0.00 N ATOM 0 H LYS A 6 -1.367 7.082 4.047 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.149 4.435 4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.356 6.895 4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.971 6.130 3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.285 4.673 4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.077 4.399 5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.861 6.089 6.819 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.255 7.131 5.466 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.361 6.556 6.352 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.192 5.494 4.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.987 4.296 6.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.453 3.722 6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.617 4.751 7.793 1.00 0.00 H new ATOM 115 N ARG A 7 -1.929 5.231 1.497 1.00 0.00 N ATOM 116 CA ARG A 7 -1.849 4.665 0.160 1.00 0.00 C ATOM 117 C ARG A 7 -0.700 3.669 0.085 1.00 0.00 C ATOM 118 O ARG A 7 -0.783 2.659 -0.613 1.00 0.00 O ATOM 119 CB ARG A 7 -1.651 5.767 -0.881 1.00 0.00 C ATOM 120 CG ARG A 7 -2.953 6.370 -1.384 1.00 0.00 C ATOM 121 CD ARG A 7 -3.246 7.703 -0.714 1.00 0.00 C ATOM 122 NE ARG A 7 -3.902 8.640 -1.624 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.436 9.797 -1.238 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.393 10.164 0.037 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.014 10.589 -2.130 1.00 0.00 N ATOM 0 H ARG A 7 -1.770 6.238 1.542 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.786 4.150 -0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.037 6.557 -0.449 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.098 5.360 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.898 6.509 -2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.773 5.678 -1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.880 7.539 0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.315 8.140 -0.353 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.954 8.393 -2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.949 9.558 0.727 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.804 11.052 0.326 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.049 10.312 -3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.423 11.476 -1.835 1.00 0.00 H new ATOM 139 N LEU A 8 0.369 3.959 0.822 1.00 0.00 N ATOM 140 CA LEU A 8 1.532 3.084 0.850 1.00 0.00 C ATOM 141 C LEU A 8 1.166 1.745 1.474 1.00 0.00 C ATOM 142 O LEU A 8 1.655 0.697 1.052 1.00 0.00 O ATOM 143 CB LEU A 8 2.675 3.735 1.631 1.00 0.00 C ATOM 144 CG LEU A 8 3.522 4.727 0.831 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.170 5.745 1.757 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.580 3.991 0.022 1.00 0.00 C ATOM 0 H LEU A 8 0.452 4.791 1.406 1.00 0.00 H new ATOM 0 HA LEU A 8 1.864 2.917 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.257 4.252 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.327 2.950 2.014 1.00 0.00 H new ATOM 0 HG LEU A 8 2.868 5.260 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.768 6.442 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.396 6.294 2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.811 5.230 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.174 4.711 -0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.230 3.433 0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.095 3.301 -0.669 1.00 0.00 H new ATOM 158 N GLU A 9 0.289 1.784 2.474 1.00 0.00 N ATOM 159 CA GLU A 9 -0.151 0.568 3.140 1.00 0.00 C ATOM 160 C GLU A 9 -1.013 -0.261 2.198 1.00 0.00 C ATOM 161 O GLU A 9 -1.009 -1.491 2.255 1.00 0.00 O ATOM 162 CB GLU A 9 -0.929 0.905 4.414 1.00 0.00 C ATOM 163 CG GLU A 9 -0.074 0.886 5.670 1.00 0.00 C ATOM 164 CD GLU A 9 -0.792 0.267 6.854 1.00 0.00 C ATOM 165 OE1 GLU A 9 -1.074 -0.949 6.808 1.00 0.00 O ATOM 166 OE2 GLU A 9 -1.071 0.998 7.827 1.00 0.00 O ATOM 0 H GLU A 9 -0.127 2.641 2.837 1.00 0.00 H new ATOM 0 HA GLU A 9 0.728 -0.014 3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.379 1.892 4.305 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.746 0.193 4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.842 0.329 5.473 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.220 1.905 5.920 1.00 0.00 H new ATOM 173 N LYS A 10 -1.743 0.422 1.321 1.00 0.00 N ATOM 174 CA LYS A 10 -2.597 -0.252 0.356 1.00 0.00 C ATOM 175 C LYS A 10 -1.746 -0.961 -0.689 1.00 0.00 C ATOM 176 O LYS A 10 -2.091 -2.048 -1.153 1.00 0.00 O ATOM 177 CB LYS A 10 -3.539 0.747 -0.319 1.00 0.00 C ATOM 178 CG LYS A 10 -4.700 1.179 0.564 1.00 0.00 C ATOM 179 CD LYS A 10 -6.029 1.110 -0.179 1.00 0.00 C ATOM 180 CE LYS A 10 -7.019 0.190 0.521 1.00 0.00 C ATOM 181 NZ LYS A 10 -8.312 0.874 0.797 1.00 0.00 N ATOM 0 H LYS A 10 -1.758 1.440 1.261 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.200 -0.992 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.970 1.629 -0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.934 0.302 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.743 0.541 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.531 2.197 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.455 2.110 -0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.859 0.756 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.198 -0.689 -0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.587 -0.162 1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.959 0.214 1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.145 1.698 1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.737 1.188 -0.099 1.00 0.00 H new ATOM 195 N LEU A 11 -0.624 -0.342 -1.046 1.00 0.00 N ATOM 196 CA LEU A 11 0.282 -0.923 -2.026 1.00 0.00 C ATOM 197 C LEU A 11 0.942 -2.171 -1.455 1.00 0.00 C ATOM 198 O LEU A 11 1.180 -3.143 -2.173 1.00 0.00 O ATOM 199 CB LEU A 11 1.346 0.098 -2.443 1.00 0.00 C ATOM 200 CG LEU A 11 1.290 0.527 -3.910 1.00 0.00 C ATOM 201 CD1 LEU A 11 2.139 1.768 -4.136 1.00 0.00 C ATOM 202 CD2 LEU A 11 1.749 -0.607 -4.815 1.00 0.00 C ATOM 0 H LEU A 11 -0.323 0.558 -0.672 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.293 -1.203 -2.909 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.243 0.984 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.331 -0.323 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 11 0.257 0.768 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.087 2.058 -5.185 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.766 2.582 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.174 1.554 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.703 -0.284 -5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.774 -0.880 -4.565 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.099 -1.471 -4.674 1.00 0.00 H new ATOM 214 N PHE A 12 1.222 -2.144 -0.156 1.00 0.00 N ATOM 215 CA PHE A 12 1.839 -3.282 0.509 1.00 0.00 C ATOM 216 C PHE A 12 0.854 -4.441 0.579 1.00 0.00 C ATOM 217 O PHE A 12 1.244 -5.607 0.519 1.00 0.00 O ATOM 218 CB PHE A 12 2.306 -2.894 1.914 1.00 0.00 C ATOM 219 CG PHE A 12 3.764 -3.163 2.157 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.269 -4.450 2.061 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.628 -2.130 2.482 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.610 -4.701 2.284 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.970 -2.374 2.706 1.00 0.00 C ATOM 224 CZ PHE A 12 6.461 -3.662 2.607 1.00 0.00 C ATOM 0 H PHE A 12 1.032 -1.349 0.454 1.00 0.00 H new ATOM 0 HA PHE A 12 2.710 -3.594 -0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.109 -1.834 2.074 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.716 -3.442 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.608 -5.266 1.809 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.248 -1.122 2.561 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.992 -5.708 2.206 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.633 -1.560 2.958 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.509 -3.856 2.782 1.00 0.00 H new ATOM 234 N SER A 13 -0.429 -4.111 0.691 1.00 0.00 N ATOM 235 CA SER A 13 -1.471 -5.125 0.750 1.00 0.00 C ATOM 236 C SER A 13 -1.593 -5.829 -0.595 1.00 0.00 C ATOM 237 O SER A 13 -1.926 -7.012 -0.660 1.00 0.00 O ATOM 238 CB SER A 13 -2.811 -4.496 1.140 1.00 0.00 C ATOM 239 OG SER A 13 -3.538 -5.343 2.012 1.00 0.00 O ATOM 0 H SER A 13 -0.769 -3.151 0.742 1.00 0.00 H new ATOM 0 HA SER A 13 -1.199 -5.858 1.510 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.638 -3.534 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.399 -4.301 0.243 1.00 0.00 H new ATOM 0 HG SER A 13 -4.389 -4.917 2.247 1.00 0.00 H new ATOM 245 N LYS A 14 -1.309 -5.094 -1.668 1.00 0.00 N ATOM 246 CA LYS A 14 -1.375 -5.655 -3.010 1.00 0.00 C ATOM 247 C LYS A 14 -0.281 -6.698 -3.198 1.00 0.00 C ATOM 248 O LYS A 14 -0.465 -7.683 -3.912 1.00 0.00 O ATOM 249 CB LYS A 14 -1.239 -4.549 -4.059 1.00 0.00 C ATOM 250 CG LYS A 14 -2.268 -4.639 -5.174 1.00 0.00 C ATOM 251 CD LYS A 14 -1.748 -5.451 -6.349 1.00 0.00 C ATOM 252 CE LYS A 14 -2.618 -5.266 -7.582 1.00 0.00 C ATOM 253 NZ LYS A 14 -1.827 -5.365 -8.840 1.00 0.00 N ATOM 0 H LYS A 14 -1.032 -4.113 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.345 -6.136 -3.138 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.331 -3.580 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.240 -4.592 -4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.181 -5.095 -4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.529 -3.636 -5.511 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.725 -5.151 -6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.718 -6.506 -6.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.405 -6.020 -7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.109 -4.294 -7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.457 -5.233 -9.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.092 -4.629 -8.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.379 -6.302 -8.896 1.00 0.00 H new ATOM 267 N ILE A 15 0.856 -6.479 -2.542 1.00 0.00 N ATOM 268 CA ILE A 15 1.973 -7.408 -2.630 1.00 0.00 C ATOM 269 C ILE A 15 1.619 -8.731 -1.962 1.00 0.00 C ATOM 270 O ILE A 15 2.091 -9.791 -2.372 1.00 0.00 O ATOM 271 CB ILE A 15 3.242 -6.832 -1.973 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.534 -5.432 -2.515 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.428 -7.755 -2.210 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.766 -4.794 -1.909 1.00 0.00 C ATOM 0 H ILE A 15 1.025 -5.668 -1.946 1.00 0.00 H new ATOM 0 HA ILE A 15 2.174 -7.573 -3.688 1.00 0.00 H new ATOM 0 HB ILE A 15 3.074 -6.757 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.659 -5.488 -3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.673 -4.791 -2.326 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.317 -7.334 -1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.219 -8.734 -1.779 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.600 -7.859 -3.281 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.912 -3.803 -2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.637 -4.705 -0.830 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.638 -5.413 -2.120 1.00 0.00 H new ATOM 286 N TRP A 16 0.778 -8.660 -0.934 1.00 0.00 N ATOM 287 CA TRP A 16 0.353 -9.853 -0.215 1.00 0.00 C ATOM 288 C TRP A 16 -0.558 -10.706 -1.090 1.00 0.00 C ATOM 289 O TRP A 16 -0.551 -11.933 -1.003 1.00 0.00 O ATOM 290 CB TRP A 16 -0.369 -9.467 1.079 1.00 0.00 C ATOM 291 CG TRP A 16 0.172 -10.162 2.291 1.00 0.00 C ATOM 292 CD1 TRP A 16 -0.130 -11.424 2.715 1.00 0.00 C ATOM 293 CD2 TRP A 16 1.108 -9.633 3.237 1.00 0.00 C ATOM 294 NE1 TRP A 16 0.561 -11.712 3.867 1.00 0.00 N ATOM 295 CE2 TRP A 16 1.328 -10.629 4.207 1.00 0.00 C ATOM 296 CE3 TRP A 16 1.782 -8.414 3.358 1.00 0.00 C ATOM 297 CZ2 TRP A 16 2.194 -10.443 5.283 1.00 0.00 C ATOM 298 CZ3 TRP A 16 2.641 -8.231 4.425 1.00 0.00 C ATOM 299 CH2 TRP A 16 2.840 -9.241 5.375 1.00 0.00 C ATOM 0 H TRP A 16 0.379 -7.790 -0.582 1.00 0.00 H new ATOM 0 HA TRP A 16 1.238 -10.436 0.039 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.291 -8.389 1.222 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.429 -9.700 0.978 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.812 -12.097 2.218 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.511 -12.589 4.385 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.634 -7.629 2.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 2.349 -11.220 6.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.168 -7.294 4.528 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.518 -9.067 6.198 1.00 0.00 H new ATOM 310 N ASN A 17 -1.338 -10.044 -1.940 1.00 0.00 N ATOM 311 CA ASN A 17 -2.251 -10.740 -2.838 1.00 0.00 C ATOM 312 C ASN A 17 -1.480 -11.421 -3.965 1.00 0.00 C ATOM 313 O ASN A 17 -1.902 -12.454 -4.484 1.00 0.00 O ATOM 314 CB ASN A 17 -3.274 -9.761 -3.419 1.00 0.00 C ATOM 315 CG ASN A 17 -4.678 -10.334 -3.431 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.962 -11.298 -4.142 1.00 0.00 O ATOM 317 ND2 ASN A 17 -5.566 -9.740 -2.643 1.00 0.00 N ATOM 0 H ASN A 17 -1.355 -9.028 -2.025 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.778 -11.504 -2.266 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.265 -8.841 -2.835 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.983 -9.496 -4.436 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.527 -10.080 -2.610 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.287 -8.944 -2.070 1.00 0.00 H new ATOM 324 N TRP A 18 -0.346 -10.834 -4.337 1.00 0.00 N ATOM 325 CA TRP A 18 0.487 -11.385 -5.399 1.00 0.00 C ATOM 326 C TRP A 18 1.429 -12.454 -4.853 1.00 0.00 C ATOM 327 O TRP A 18 1.795 -13.392 -5.560 1.00 0.00 O ATOM 328 CB TRP A 18 1.295 -10.271 -6.070 1.00 0.00 C ATOM 329 CG TRP A 18 0.627 -9.697 -7.284 1.00 0.00 C ATOM 330 CD1 TRP A 18 -0.693 -9.795 -7.619 1.00 0.00 C ATOM 331 CD2 TRP A 18 1.250 -8.936 -8.324 1.00 0.00 C ATOM 332 NE1 TRP A 18 -0.929 -9.141 -8.804 1.00 0.00 N ATOM 333 CE2 TRP A 18 0.249 -8.606 -9.257 1.00 0.00 C ATOM 334 CE3 TRP A 18 2.558 -8.501 -8.558 1.00 0.00 C ATOM 335 CZ2 TRP A 18 0.515 -7.861 -10.403 1.00 0.00 C ATOM 336 CZ3 TRP A 18 2.821 -7.762 -9.696 1.00 0.00 C ATOM 337 CH2 TRP A 18 1.804 -7.448 -10.606 1.00 0.00 C ATOM 0 H TRP A 18 0.016 -9.977 -3.918 1.00 0.00 H new ATOM 0 HA TRP A 18 -0.167 -11.847 -6.138 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.468 -9.473 -5.348 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.272 -10.662 -6.353 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.442 -10.311 -7.037 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -1.833 -9.066 -9.270 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.349 -8.738 -7.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -0.268 -7.618 -11.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.828 -7.421 -9.887 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.042 -6.868 -11.486 1.00 0.00 H new ATOM 348 N LYS A 19 1.816 -12.305 -3.589 1.00 0.00 N ATOM 349 CA LYS A 19 2.715 -13.258 -2.949 1.00 0.00 C ATOM 350 C LYS A 19 1.950 -14.485 -2.464 1.00 0.00 C ATOM 351 O LYS A 19 0.922 -14.367 -1.798 1.00 0.00 O ATOM 352 CB LYS A 19 3.439 -12.597 -1.774 1.00 0.00 C ATOM 353 CG LYS A 19 4.484 -13.490 -1.123 1.00 0.00 C ATOM 354 CD LYS A 19 5.300 -12.730 -0.091 1.00 0.00 C ATOM 355 CE LYS A 19 6.522 -13.521 0.346 1.00 0.00 C ATOM 356 NZ LYS A 19 7.525 -12.662 1.034 1.00 0.00 N ATOM 0 H LYS A 19 1.521 -11.534 -2.989 1.00 0.00 H new ATOM 0 HA LYS A 19 3.451 -13.578 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.920 -11.683 -2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.705 -12.305 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.993 -14.339 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.147 -13.893 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.615 -11.773 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.678 -12.511 0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.214 -14.325 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.982 -13.989 -0.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.342 -13.240 1.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.839 -11.910 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.095 -12.235 1.879 1.00 0.00 H new