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+ 151:sc= -0.214 (180deg=-1.11) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -34:sc= 1.19 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0918 K(o=-0.092,f=-1.3!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.777 10.427 2.748 1.00 0.00 N ATOM 58 CA VAL A 4 -1.238 9.420 1.805 1.00 0.00 C ATOM 59 C VAL A 4 -0.393 8.168 2.009 1.00 0.00 C ATOM 60 O VAL A 4 -0.726 7.078 1.547 1.00 0.00 O ATOM 61 CB VAL A 4 -1.117 9.899 0.344 1.00 0.00 C ATOM 62 CG1 VAL A 4 0.320 10.279 0.020 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.623 8.829 -0.614 1.00 0.00 C ATOM 0 HA VAL A 4 -2.293 9.218 1.989 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.738 10.787 0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.383 10.614 -1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.642 11.083 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.966 9.413 0.161 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.530 9.185 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.033 7.921 -0.490 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.670 8.613 -0.399 1.00 0.00 H new ATOM 73 N PHE A 5 0.707 8.365 2.740 1.00 0.00 N ATOM 74 CA PHE A 5 1.649 7.316 3.082 1.00 0.00 C ATOM 75 C PHE A 5 0.942 6.038 3.499 1.00 0.00 C ATOM 76 O PHE A 5 1.453 4.934 3.310 1.00 0.00 O ATOM 77 CB PHE A 5 2.542 7.829 4.214 1.00 0.00 C ATOM 78 CG PHE A 5 3.680 6.910 4.556 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.613 6.553 3.596 1.00 0.00 C ATOM 80 CD2 PHE A 5 3.816 6.403 5.839 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.661 5.708 3.909 1.00 0.00 C ATOM 82 CE2 PHE A 5 4.862 5.558 6.157 1.00 0.00 C ATOM 83 CZ PHE A 5 5.786 5.210 5.191 1.00 0.00 C ATOM 0 H PHE A 5 0.966 9.278 3.114 1.00 0.00 H new ATOM 0 HA PHE A 5 2.248 7.072 2.205 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.945 8.802 3.933 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.932 7.982 5.104 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.520 6.939 2.592 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.096 6.671 6.598 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.382 5.437 3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.957 5.170 7.160 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.604 4.550 5.438 1.00 0.00 H new ATOM 93 N LYS A 6 -0.238 6.203 4.055 1.00 0.00 N ATOM 94 CA LYS A 6 -1.043 5.074 4.498 1.00 0.00 C ATOM 95 C LYS A 6 -1.487 4.245 3.303 1.00 0.00 C ATOM 96 O LYS A 6 -1.412 3.016 3.324 1.00 0.00 O ATOM 97 CB LYS A 6 -2.261 5.559 5.287 1.00 0.00 C ATOM 98 CG LYS A 6 -2.716 4.588 6.363 1.00 0.00 C ATOM 99 CD LYS A 6 -4.063 4.989 6.944 1.00 0.00 C ATOM 100 CE LYS A 6 -5.195 4.173 6.341 1.00 0.00 C ATOM 101 NZ LYS A 6 -4.993 2.711 6.539 1.00 0.00 N ATOM 0 H LYS A 6 -0.669 7.114 4.214 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.434 4.451 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.025 6.517 5.750 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.085 5.734 4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.784 3.584 5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.972 4.551 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.050 4.851 8.025 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.239 6.049 6.760 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.140 4.473 6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.270 4.388 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.917 2.236 6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.444 2.326 5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.476 2.549 7.427 1.00 0.00 H new ATOM 115 N ARG A 7 -1.934 4.925 2.252 1.00 0.00 N ATOM 116 CA ARG A 7 -2.369 4.245 1.041 1.00 0.00 C ATOM 117 C ARG A 7 -1.207 3.468 0.437 1.00 0.00 C ATOM 118 O ARG A 7 -1.394 2.394 -0.135 1.00 0.00 O ATOM 119 CB ARG A 7 -2.913 5.249 0.024 1.00 0.00 C ATOM 120 CG ARG A 7 -4.431 5.323 -0.007 1.00 0.00 C ATOM 121 CD ARG A 7 -4.954 6.418 0.908 1.00 0.00 C ATOM 122 NE ARG A 7 -5.031 7.709 0.228 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.847 7.961 -0.793 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.657 7.016 -1.254 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.853 9.162 -1.355 1.00 0.00 N ATOM 0 H ARG A 7 -2.004 5.942 2.216 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.168 3.551 1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.514 6.237 0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.550 4.981 -0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.766 5.509 -1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.849 4.363 0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.942 6.142 1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.303 6.505 1.778 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.424 8.461 0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.657 6.090 -0.826 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.280 7.215 -2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.233 9.892 -1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.478 9.356 -2.137 1.00 0.00 H new ATOM 139 N LEU A 8 -0.003 4.016 0.580 1.00 0.00 N ATOM 140 CA LEU A 8 1.192 3.370 0.060 1.00 0.00 C ATOM 141 C LEU A 8 1.420 2.042 0.767 1.00 0.00 C ATOM 142 O LEU A 8 1.810 1.054 0.144 1.00 0.00 O ATOM 143 CB LEU A 8 2.411 4.277 0.237 1.00 0.00 C ATOM 144 CG LEU A 8 2.537 5.401 -0.793 1.00 0.00 C ATOM 145 CD1 LEU A 8 3.089 6.662 -0.145 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.421 4.965 -1.951 1.00 0.00 C ATOM 0 H LEU A 8 0.168 4.904 1.051 1.00 0.00 H new ATOM 0 HA LEU A 8 1.050 3.183 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.374 4.720 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.311 3.663 0.194 1.00 0.00 H new ATOM 0 HG LEU A 8 1.543 5.623 -1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.171 7.450 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.418 6.986 0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.074 6.455 0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.500 5.777 -2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.414 4.715 -1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.984 4.091 -2.433 1.00 0.00 H new ATOM 158 N GLU A 9 1.158 2.019 2.071 1.00 0.00 N ATOM 159 CA GLU A 9 1.320 0.803 2.853 1.00 0.00 C ATOM 160 C GLU A 9 0.269 -0.220 2.448 1.00 0.00 C ATOM 161 O GLU A 9 0.513 -1.426 2.487 1.00 0.00 O ATOM 162 CB GLU A 9 1.214 1.107 4.348 1.00 0.00 C ATOM 163 CG GLU A 9 2.539 1.486 4.988 1.00 0.00 C ATOM 164 CD GLU A 9 3.323 0.279 5.463 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.895 -0.432 4.609 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.366 0.043 6.689 1.00 0.00 O ATOM 0 H GLU A 9 0.834 2.826 2.604 1.00 0.00 H new ATOM 0 HA GLU A 9 2.310 0.391 2.655 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.503 1.920 4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.810 0.234 4.860 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.139 2.044 4.269 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.354 2.150 5.833 1.00 0.00 H new ATOM 173 N LYS A 10 -0.897 0.272 2.042 1.00 0.00 N ATOM 174 CA LYS A 10 -1.980 -0.599 1.611 1.00 0.00 C ATOM 175 C LYS A 10 -1.625 -1.249 0.281 1.00 0.00 C ATOM 176 O LYS A 10 -1.988 -2.396 0.020 1.00 0.00 O ATOM 177 CB LYS A 10 -3.285 0.190 1.482 1.00 0.00 C ATOM 178 CG LYS A 10 -4.190 0.068 2.697 1.00 0.00 C ATOM 179 CD LYS A 10 -5.243 -1.010 2.502 1.00 0.00 C ATOM 180 CE LYS A 10 -6.168 -1.112 3.704 1.00 0.00 C ATOM 181 NZ LYS A 10 -7.475 -0.444 3.458 1.00 0.00 N ATOM 0 H LYS A 10 -1.114 1.268 2.003 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.121 -1.377 2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.050 1.242 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.824 -0.157 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.590 -0.163 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.678 1.024 2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.828 -0.790 1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.755 -1.970 2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.337 -2.162 3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.687 -0.660 4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.076 -0.536 4.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.317 0.563 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.946 -0.892 2.646 1.00 0.00 H new ATOM 195 N LEU A 11 -0.900 -0.510 -0.555 1.00 0.00 N ATOM 196 CA LEU A 11 -0.484 -1.020 -1.853 1.00 0.00 C ATOM 197 C LEU A 11 0.512 -2.159 -1.678 1.00 0.00 C ATOM 198 O LEU A 11 0.503 -3.127 -2.438 1.00 0.00 O ATOM 199 CB LEU A 11 0.137 0.097 -2.695 1.00 0.00 C ATOM 200 CG LEU A 11 0.370 -0.254 -4.165 1.00 0.00 C ATOM 201 CD1 LEU A 11 0.134 0.961 -5.049 1.00 0.00 C ATOM 202 CD2 LEU A 11 1.777 -0.796 -4.365 1.00 0.00 C ATOM 0 H LEU A 11 -0.590 0.441 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.364 -1.398 -2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.511 0.972 -2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.091 0.380 -2.249 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.342 -1.028 -4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.305 0.691 -6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.893 1.306 -4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.821 1.758 -4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.926 -1.041 -5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.504 -0.043 -4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.910 -1.693 -3.761 1.00 0.00 H new ATOM 214 N PHE A 12 1.363 -2.044 -0.662 1.00 0.00 N ATOM 215 CA PHE A 12 2.352 -3.077 -0.385 1.00 0.00 C ATOM 216 C PHE A 12 1.662 -4.346 0.092 1.00 0.00 C ATOM 217 O PHE A 12 2.079 -5.456 -0.241 1.00 0.00 O ATOM 218 CB PHE A 12 3.355 -2.593 0.664 1.00 0.00 C ATOM 219 CG PHE A 12 4.770 -3.012 0.381 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.466 -2.471 -0.688 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.402 -3.947 1.184 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.767 -2.855 -0.950 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.704 -4.335 0.926 1.00 0.00 C ATOM 224 CZ PHE A 12 7.387 -3.788 -0.142 1.00 0.00 C ATOM 0 H PHE A 12 1.387 -1.251 -0.022 1.00 0.00 H new ATOM 0 HA PHE A 12 2.894 -3.295 -1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.312 -1.505 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.060 -2.976 1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.986 -1.741 -1.323 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.872 -4.378 2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.299 -2.426 -1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.186 -5.065 1.559 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.404 -4.089 -0.345 1.00 0.00 H new ATOM 234 N SER A 13 0.592 -4.175 0.862 1.00 0.00 N ATOM 235 CA SER A 13 -0.167 -5.308 1.368 1.00 0.00 C ATOM 236 C SER A 13 -0.851 -6.032 0.216 1.00 0.00 C ATOM 237 O SER A 13 -1.051 -7.246 0.263 1.00 0.00 O ATOM 238 CB SER A 13 -1.205 -4.845 2.391 1.00 0.00 C ATOM 239 OG SER A 13 -2.270 -4.154 1.761 1.00 0.00 O ATOM 0 H SER A 13 0.233 -3.264 1.147 1.00 0.00 H new ATOM 0 HA SER A 13 0.520 -5.995 1.862 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.596 -5.707 2.932 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.731 -4.195 3.126 1.00 0.00 H new ATOM 0 HG SER A 13 -1.927 -3.658 0.989 1.00 0.00 H new ATOM 245 N LYS A 14 -1.195 -5.279 -0.825 1.00 0.00 N ATOM 246 CA LYS A 14 -1.843 -5.852 -1.996 1.00 0.00 C ATOM 247 C LYS A 14 -0.883 -6.783 -2.724 1.00 0.00 C ATOM 248 O LYS A 14 -1.296 -7.791 -3.299 1.00 0.00 O ATOM 249 CB LYS A 14 -2.319 -4.745 -2.939 1.00 0.00 C ATOM 250 CG LYS A 14 -3.131 -5.257 -4.117 1.00 0.00 C ATOM 251 CD LYS A 14 -3.028 -4.324 -5.312 1.00 0.00 C ATOM 252 CE LYS A 14 -3.609 -2.954 -5.001 1.00 0.00 C ATOM 253 NZ LYS A 14 -3.722 -2.108 -6.221 1.00 0.00 N ATOM 0 H LYS A 14 -1.035 -4.273 -0.880 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.710 -6.425 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.922 -4.033 -2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.452 -4.202 -3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.780 -6.250 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.176 -5.360 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.983 -4.219 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.555 -4.759 -6.161 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.594 -3.072 -4.549 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.979 -2.451 -4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.122 -1.183 -5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.779 -1.974 -6.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.344 -2.576 -6.911 1.00 0.00 H new ATOM 267 N ILE A 15 0.403 -6.445 -2.687 1.00 0.00 N ATOM 268 CA ILE A 15 1.420 -7.259 -3.335 1.00 0.00 C ATOM 269 C ILE A 15 1.533 -8.616 -2.652 1.00 0.00 C ATOM 270 O ILE A 15 1.795 -9.629 -3.300 1.00 0.00 O ATOM 271 CB ILE A 15 2.793 -6.564 -3.312 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.672 -5.133 -3.850 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.811 -7.364 -4.115 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.574 -5.050 -5.359 1.00 0.00 C ATOM 0 H ILE A 15 0.762 -5.615 -2.216 1.00 0.00 H new ATOM 0 HA ILE A 15 1.115 -7.396 -4.372 1.00 0.00 H new ATOM 0 HB ILE A 15 3.143 -6.514 -2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.791 -4.664 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.536 -4.557 -3.520 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.776 -6.857 -4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.912 -8.360 -3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.475 -7.448 -5.148 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.491 -4.006 -5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.467 -5.488 -5.806 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.694 -5.596 -5.697 1.00 0.00 H new ATOM 286 N TRP A 16 1.321 -8.630 -1.340 1.00 0.00 N ATOM 287 CA TRP A 16 1.388 -9.866 -0.572 1.00 0.00 C ATOM 288 C TRP A 16 0.232 -10.787 -0.946 1.00 0.00 C ATOM 289 O TRP A 16 0.356 -12.011 -0.893 1.00 0.00 O ATOM 290 CB TRP A 16 1.358 -9.563 0.929 1.00 0.00 C ATOM 291 CG TRP A 16 2.570 -10.056 1.658 1.00 0.00 C ATOM 292 CD1 TRP A 16 3.801 -9.467 1.694 1.00 0.00 C ATOM 293 CD2 TRP A 16 2.669 -11.242 2.455 1.00 0.00 C ATOM 294 NE1 TRP A 16 4.659 -10.213 2.466 1.00 0.00 N ATOM 295 CE2 TRP A 16 3.987 -11.308 2.944 1.00 0.00 C ATOM 296 CE3 TRP A 16 1.770 -12.254 2.804 1.00 0.00 C ATOM 297 CZ2 TRP A 16 4.427 -12.345 3.762 1.00 0.00 C ATOM 298 CZ3 TRP A 16 2.208 -13.283 3.616 1.00 0.00 C ATOM 299 CH2 TRP A 16 3.526 -13.322 4.088 1.00 0.00 C ATOM 0 H TRP A 16 1.102 -7.801 -0.788 1.00 0.00 H new ATOM 0 HA TRP A 16 2.326 -10.369 -0.808 1.00 0.00 H new ATOM 0 HB2 TRP A 16 1.269 -8.486 1.073 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.469 -10.018 1.367 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.062 -8.549 1.189 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.636 -9.989 2.653 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.751 -12.232 2.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.443 -12.377 4.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.522 -14.071 3.891 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.837 -14.139 4.722 1.00 0.00 H new ATOM 310 N ASN A 17 -0.892 -10.188 -1.332 1.00 0.00 N ATOM 311 CA ASN A 17 -2.069 -10.953 -1.723 1.00 0.00 C ATOM 312 C ASN A 17 -1.855 -11.613 -3.081 1.00 0.00 C ATOM 313 O ASN A 17 -2.390 -12.688 -3.351 1.00 0.00 O ATOM 314 CB ASN A 17 -3.300 -10.045 -1.771 1.00 0.00 C ATOM 315 CG ASN A 17 -4.567 -10.766 -1.355 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.546 -11.623 -0.471 1.00 0.00 O ATOM 317 ND2 ASN A 17 -5.680 -10.422 -1.992 1.00 0.00 N ATOM 0 H ASN A 17 -1.011 -9.176 -1.382 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.232 -11.733 -0.979 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.142 -9.188 -1.117 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.422 -9.656 -2.782 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.564 -10.873 -1.755 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.652 -9.706 -2.718 1.00 0.00 H new ATOM 324 N TRP A 18 -1.068 -10.962 -3.933 1.00 0.00 N ATOM 325 CA TRP A 18 -0.781 -11.488 -5.262 1.00 0.00 C ATOM 326 C TRP A 18 0.311 -12.551 -5.203 1.00 0.00 C ATOM 327 O TRP A 18 0.336 -13.475 -6.015 1.00 0.00 O ATOM 328 CB TRP A 18 -0.358 -10.357 -6.201 1.00 0.00 C ATOM 329 CG TRP A 18 -0.403 -10.739 -7.649 1.00 0.00 C ATOM 330 CD1 TRP A 18 -1.472 -10.636 -8.492 1.00 0.00 C ATOM 331 CD2 TRP A 18 0.669 -11.288 -8.425 1.00 0.00 C ATOM 332 NE1 TRP A 18 -1.131 -11.087 -9.744 1.00 0.00 N ATOM 333 CE2 TRP A 18 0.178 -11.492 -9.729 1.00 0.00 C ATOM 334 CE3 TRP A 18 1.996 -11.625 -8.145 1.00 0.00 C ATOM 335 CZ2 TRP A 18 0.967 -12.019 -10.748 1.00 0.00 C ATOM 336 CZ3 TRP A 18 2.779 -12.148 -9.158 1.00 0.00 C ATOM 337 CH2 TRP A 18 2.262 -12.340 -10.445 1.00 0.00 C ATOM 0 H TRP A 18 -0.618 -10.070 -3.726 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.691 -11.949 -5.647 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -1.009 -9.498 -6.039 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.654 -10.043 -5.947 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.444 -10.255 -8.215 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -1.751 -11.116 -10.553 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.403 -11.480 -7.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.571 -12.169 -11.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.806 -12.413 -8.953 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.899 -12.750 -11.215 1.00 0.00 H new ATOM 348 N LYS A 19 1.212 -12.414 -4.235 1.00 0.00 N ATOM 349 CA LYS A 19 2.306 -13.363 -4.070 1.00 0.00 C ATOM 350 C LYS A 19 1.782 -14.728 -3.635 1.00 0.00 C ATOM 351 O LYS A 19 1.622 -14.994 -2.444 1.00 0.00 O ATOM 352 CB LYS A 19 3.312 -12.841 -3.043 1.00 0.00 C ATOM 353 CG LYS A 19 4.747 -13.247 -3.335 1.00 0.00 C ATOM 354 CD LYS A 19 5.715 -12.628 -2.339 1.00 0.00 C ATOM 355 CE LYS A 19 5.607 -13.287 -0.974 1.00 0.00 C ATOM 356 NZ LYS A 19 6.539 -12.676 0.014 1.00 0.00 N ATOM 0 H LYS A 19 1.206 -11.655 -3.554 1.00 0.00 H new ATOM 0 HA LYS A 19 2.804 -13.474 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.251 -11.753 -3.008 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.033 -13.208 -2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.833 -14.333 -3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.015 -12.938 -4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.735 -12.726 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.511 -11.561 -2.246 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.584 -13.200 -0.609 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.823 -14.351 -1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.434 -13.154 0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.518 -12.781 -0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.317 -11.666 0.122 1.00 0.00 H new