USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 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=-0.00679 (180deg=-0.132) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -91:sc= 1.26 USER MOD Single : A 14 LYS NZ :NH3+ -141:sc= -0.272 (180deg=-1.07) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.126 10.618 3.023 1.00 0.00 N ATOM 58 CA VAL A 4 0.107 9.734 1.867 1.00 0.00 C ATOM 59 C VAL A 4 0.391 8.322 2.358 1.00 0.00 C ATOM 60 O VAL A 4 0.153 7.334 1.665 1.00 0.00 O ATOM 61 CB VAL A 4 1.155 10.138 0.813 1.00 0.00 C ATOM 62 CG1 VAL A 4 0.945 9.360 -0.476 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.104 11.636 0.554 1.00 0.00 C ATOM 0 HA VAL A 4 -0.869 9.799 1.387 1.00 0.00 H new ATOM 0 HB VAL A 4 2.144 9.893 1.201 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.695 9.659 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.039 8.293 -0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.050 9.569 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.852 11.902 -0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.114 11.909 0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.310 12.173 1.480 1.00 0.00 H new ATOM 73 N PHE A 5 0.888 8.263 3.595 1.00 0.00 N ATOM 74 CA PHE A 5 1.208 7.025 4.277 1.00 0.00 C ATOM 75 C PHE A 5 0.105 5.994 4.104 1.00 0.00 C ATOM 76 O PHE A 5 0.350 4.787 4.115 1.00 0.00 O ATOM 77 CB PHE A 5 1.422 7.338 5.760 1.00 0.00 C ATOM 78 CG PHE A 5 1.978 6.189 6.551 1.00 0.00 C ATOM 79 CD1 PHE A 5 3.189 5.612 6.202 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.290 5.687 7.644 1.00 0.00 C ATOM 81 CE1 PHE A 5 3.703 4.555 6.929 1.00 0.00 C ATOM 82 CE2 PHE A 5 1.799 4.630 8.374 1.00 0.00 C ATOM 83 CZ PHE A 5 3.007 4.063 8.016 1.00 0.00 C ATOM 0 H PHE A 5 1.080 9.094 4.154 1.00 0.00 H new ATOM 0 HA PHE A 5 2.113 6.598 3.846 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.099 8.188 5.848 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.471 7.641 6.198 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.737 5.993 5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.345 6.127 7.928 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.648 4.114 6.648 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.253 4.247 9.224 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.406 3.237 8.585 1.00 0.00 H new ATOM 93 N LYS A 6 -1.103 6.488 3.934 1.00 0.00 N ATOM 94 CA LYS A 6 -2.264 5.631 3.741 1.00 0.00 C ATOM 95 C LYS A 6 -2.131 4.857 2.438 1.00 0.00 C ATOM 96 O LYS A 6 -2.440 3.667 2.377 1.00 0.00 O ATOM 97 CB LYS A 6 -3.549 6.463 3.737 1.00 0.00 C ATOM 98 CG LYS A 6 -4.630 5.918 4.656 1.00 0.00 C ATOM 99 CD LYS A 6 -6.017 6.122 4.068 1.00 0.00 C ATOM 100 CE LYS A 6 -6.544 4.848 3.428 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.885 3.816 4.445 1.00 0.00 N ATOM 0 H LYS A 6 -1.312 7.486 3.925 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.316 4.922 4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.312 7.484 4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.938 6.510 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.460 4.855 4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.568 6.413 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.701 6.447 4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.984 6.918 3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.429 5.079 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.796 4.449 2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.536 3.120 4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.017 3.335 4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.340 4.271 5.262 1.00 0.00 H new ATOM 115 N ARG A 7 -1.651 5.535 1.400 1.00 0.00 N ATOM 116 CA ARG A 7 -1.458 4.898 0.105 1.00 0.00 C ATOM 117 C ARG A 7 -0.492 3.728 0.239 1.00 0.00 C ATOM 118 O ARG A 7 -0.615 2.722 -0.459 1.00 0.00 O ATOM 119 CB ARG A 7 -0.923 5.903 -0.916 1.00 0.00 C ATOM 120 CG ARG A 7 -1.995 6.475 -1.829 1.00 0.00 C ATOM 121 CD ARG A 7 -1.429 6.829 -3.195 1.00 0.00 C ATOM 122 NE ARG A 7 -2.482 7.060 -4.182 1.00 0.00 N ATOM 123 CZ ARG A 7 -2.262 7.162 -5.490 1.00 0.00 C ATOM 124 NH1 ARG A 7 -1.030 7.052 -5.973 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.275 7.374 -6.319 1.00 0.00 N ATOM 0 H ARG A 7 -1.390 6.521 1.431 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.422 4.528 -0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.435 6.721 -0.386 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.160 5.418 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.801 5.751 -1.944 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.428 7.364 -1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.810 7.722 -3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.781 6.023 -3.539 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.442 7.148 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.247 6.888 -5.340 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.867 7.131 -6.977 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.224 7.459 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.106 7.452 -7.322 1.00 0.00 H new ATOM 139 N LEU A 8 0.467 3.868 1.152 1.00 0.00 N ATOM 140 CA LEU A 8 1.450 2.821 1.390 1.00 0.00 C ATOM 141 C LEU A 8 0.763 1.545 1.859 1.00 0.00 C ATOM 142 O LEU A 8 1.177 0.440 1.507 1.00 0.00 O ATOM 143 CB LEU A 8 2.476 3.277 2.429 1.00 0.00 C ATOM 144 CG LEU A 8 3.896 2.747 2.215 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.761 3.796 1.534 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.514 2.323 3.539 1.00 0.00 C ATOM 0 H LEU A 8 0.582 4.696 1.737 1.00 0.00 H new ATOM 0 HA LEU A 8 1.968 2.617 0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.508 4.367 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.134 2.966 3.416 1.00 0.00 H new ATOM 0 HG LEU A 8 3.841 1.873 1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.767 3.401 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.330 4.051 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.808 4.689 2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.523 1.949 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.554 3.179 4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.908 1.536 3.988 1.00 0.00 H new ATOM 158 N GLU A 9 -0.295 1.705 2.649 1.00 0.00 N ATOM 159 CA GLU A 9 -1.042 0.561 3.156 1.00 0.00 C ATOM 160 C GLU A 9 -1.698 -0.193 2.008 1.00 0.00 C ATOM 161 O GLU A 9 -1.792 -1.420 2.031 1.00 0.00 O ATOM 162 CB GLU A 9 -2.098 1.017 4.165 1.00 0.00 C ATOM 163 CG GLU A 9 -1.714 0.746 5.610 1.00 0.00 C ATOM 164 CD GLU A 9 -2.154 1.853 6.548 1.00 0.00 C ATOM 165 OE1 GLU A 9 -1.819 3.026 6.280 1.00 0.00 O ATOM 166 OE2 GLU A 9 -2.832 1.547 7.551 1.00 0.00 O ATOM 0 H GLU A 9 -0.652 2.612 2.950 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.347 -0.110 3.661 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.272 2.085 4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.039 0.512 3.947 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.161 -0.195 5.930 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.633 0.625 5.678 1.00 0.00 H new ATOM 173 N LYS A 10 -2.140 0.548 0.996 1.00 0.00 N ATOM 174 CA LYS A 10 -2.771 -0.059 -0.166 1.00 0.00 C ATOM 175 C LYS A 10 -1.754 -0.890 -0.934 1.00 0.00 C ATOM 176 O LYS A 10 -2.063 -1.978 -1.420 1.00 0.00 O ATOM 177 CB LYS A 10 -3.376 1.016 -1.073 1.00 0.00 C ATOM 178 CG LYS A 10 -4.869 0.849 -1.301 1.00 0.00 C ATOM 179 CD LYS A 10 -5.680 1.606 -0.261 1.00 0.00 C ATOM 180 CE LYS A 10 -6.947 2.193 -0.861 1.00 0.00 C ATOM 181 NZ LYS A 10 -7.980 2.462 0.177 1.00 0.00 N ATOM 0 H LYS A 10 -2.072 1.565 0.959 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.576 -0.711 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.191 1.996 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.865 0.997 -2.036 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.128 1.207 -2.297 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.127 -0.209 -1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.941 0.935 0.557 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.073 2.406 0.164 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.706 3.120 -1.382 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.350 1.505 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.828 2.862 -0.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.229 1.574 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.606 3.139 0.872 1.00 0.00 H new ATOM 195 N LEU A 11 -0.531 -0.376 -1.024 1.00 0.00 N ATOM 196 CA LEU A 11 0.537 -1.081 -1.716 1.00 0.00 C ATOM 197 C LEU A 11 0.830 -2.402 -1.014 1.00 0.00 C ATOM 198 O LEU A 11 1.223 -3.380 -1.649 1.00 0.00 O ATOM 199 CB LEU A 11 1.800 -0.219 -1.770 1.00 0.00 C ATOM 200 CG LEU A 11 2.547 -0.250 -3.105 1.00 0.00 C ATOM 201 CD1 LEU A 11 3.525 0.912 -3.195 1.00 0.00 C ATOM 202 CD2 LEU A 11 3.273 -1.575 -3.278 1.00 0.00 C ATOM 0 H LEU A 11 -0.258 0.523 -0.627 1.00 0.00 H new ATOM 0 HA LEU A 11 0.216 -1.287 -2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.528 0.813 -1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.479 -0.546 -0.983 1.00 0.00 H new ATOM 0 HG LEU A 11 1.819 -0.150 -3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.048 0.874 -4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.980 1.853 -3.116 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.249 0.842 -2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.799 -1.580 -4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.990 -1.705 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.551 -2.391 -3.258 1.00 0.00 H new ATOM 214 N PHE A 12 0.622 -2.424 0.300 1.00 0.00 N ATOM 215 CA PHE A 12 0.851 -3.628 1.085 1.00 0.00 C ATOM 216 C PHE A 12 -0.114 -4.727 0.660 1.00 0.00 C ATOM 217 O PHE A 12 0.248 -5.903 0.618 1.00 0.00 O ATOM 218 CB PHE A 12 0.687 -3.332 2.577 1.00 0.00 C ATOM 219 CG PHE A 12 1.191 -4.432 3.468 1.00 0.00 C ATOM 220 CD1 PHE A 12 0.351 -5.462 3.860 1.00 0.00 C ATOM 221 CD2 PHE A 12 2.503 -4.435 3.912 1.00 0.00 C ATOM 222 CE1 PHE A 12 0.811 -6.475 4.680 1.00 0.00 C ATOM 223 CE2 PHE A 12 2.969 -5.446 4.732 1.00 0.00 C ATOM 224 CZ PHE A 12 2.121 -6.467 5.116 1.00 0.00 C ATOM 0 H PHE A 12 0.296 -1.622 0.840 1.00 0.00 H new ATOM 0 HA PHE A 12 1.871 -3.968 0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.217 -2.410 2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.368 -3.158 2.790 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.674 -5.473 3.521 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.169 -3.639 3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.146 -7.272 4.979 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.994 -5.438 5.072 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.482 -7.258 5.756 1.00 0.00 H new ATOM 234 N SER A 13 -1.343 -4.335 0.334 1.00 0.00 N ATOM 235 CA SER A 13 -2.352 -5.291 -0.100 1.00 0.00 C ATOM 236 C SER A 13 -1.917 -5.963 -1.395 1.00 0.00 C ATOM 237 O SER A 13 -2.198 -7.140 -1.622 1.00 0.00 O ATOM 238 CB SER A 13 -3.701 -4.597 -0.294 1.00 0.00 C ATOM 239 OG SER A 13 -3.717 -3.836 -1.489 1.00 0.00 O ATOM 0 H SER A 13 -1.661 -3.366 0.363 1.00 0.00 H new ATOM 0 HA SER A 13 -2.462 -6.052 0.673 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.496 -5.342 -0.323 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.905 -3.947 0.557 1.00 0.00 H new ATOM 0 HG SER A 13 -3.420 -2.922 -1.299 1.00 0.00 H new ATOM 245 N LYS A 14 -1.218 -5.209 -2.238 1.00 0.00 N ATOM 246 CA LYS A 14 -0.731 -5.737 -3.504 1.00 0.00 C ATOM 247 C LYS A 14 0.293 -6.837 -3.257 1.00 0.00 C ATOM 248 O LYS A 14 0.421 -7.771 -4.048 1.00 0.00 O ATOM 249 CB LYS A 14 -0.112 -4.620 -4.346 1.00 0.00 C ATOM 250 CG LYS A 14 -1.132 -3.641 -4.902 1.00 0.00 C ATOM 251 CD LYS A 14 -1.872 -4.225 -6.095 1.00 0.00 C ATOM 252 CE LYS A 14 -0.935 -4.465 -7.269 1.00 0.00 C ATOM 253 NZ LYS A 14 -0.528 -5.893 -7.371 1.00 0.00 N ATOM 0 H LYS A 14 -0.977 -4.233 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.574 -6.158 -4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.609 -4.074 -3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.441 -5.064 -5.173 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.847 -3.377 -4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.630 -2.720 -5.199 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.344 -5.164 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.670 -3.546 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.426 -4.160 -8.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.048 -3.842 -7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.474 -5.950 -7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.664 -6.359 -6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.109 -6.369 -8.090 1.00 0.00 H new ATOM 267 N ILE A 15 1.016 -6.723 -2.146 1.00 0.00 N ATOM 268 CA ILE A 15 2.021 -7.713 -1.788 1.00 0.00 C ATOM 269 C ILE A 15 1.365 -9.050 -1.472 1.00 0.00 C ATOM 270 O ILE A 15 1.922 -10.110 -1.759 1.00 0.00 O ATOM 271 CB ILE A 15 2.856 -7.259 -0.574 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.397 -5.845 -0.800 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.995 -8.234 -0.318 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.226 -5.324 0.354 1.00 0.00 C ATOM 0 H ILE A 15 0.923 -5.955 -1.481 1.00 0.00 H new ATOM 0 HA ILE A 15 2.685 -7.823 -2.645 1.00 0.00 H new ATOM 0 HB ILE A 15 2.213 -7.246 0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.004 -5.837 -1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.560 -5.168 -0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.575 -7.899 0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.588 -9.225 -0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.640 -8.278 -1.195 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.576 -4.318 0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.617 -5.299 1.258 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.083 -5.979 0.512 1.00 0.00 H new ATOM 286 N TRP A 16 0.172 -8.994 -0.886 1.00 0.00 N ATOM 287 CA TRP A 16 -0.563 -10.204 -0.542 1.00 0.00 C ATOM 288 C TRP A 16 -1.014 -10.932 -1.803 1.00 0.00 C ATOM 289 O TRP A 16 -1.128 -12.157 -1.818 1.00 0.00 O ATOM 290 CB TRP A 16 -1.773 -9.864 0.331 1.00 0.00 C ATOM 291 CG TRP A 16 -1.976 -10.824 1.463 1.00 0.00 C ATOM 292 CD1 TRP A 16 -3.080 -11.592 1.699 1.00 0.00 C ATOM 293 CD2 TRP A 16 -1.050 -11.118 2.516 1.00 0.00 C ATOM 294 NE1 TRP A 16 -2.898 -12.345 2.833 1.00 0.00 N ATOM 295 CE2 TRP A 16 -1.659 -12.073 3.352 1.00 0.00 C ATOM 296 CE3 TRP A 16 0.235 -10.668 2.831 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -1.027 -12.584 4.483 1.00 0.00 C ATOM 298 CZ3 TRP A 16 0.862 -11.176 3.954 1.00 0.00 C ATOM 299 CH2 TRP A 16 0.231 -12.125 4.767 1.00 0.00 C ATOM 0 H TRP A 16 -0.304 -8.126 -0.641 1.00 0.00 H new ATOM 0 HA TRP A 16 0.101 -10.860 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.650 -8.859 0.734 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.668 -9.851 -0.290 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.967 -11.605 1.083 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.575 -13.000 3.225 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.729 -9.937 2.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.512 -13.315 5.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.855 -10.835 4.208 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.748 -12.503 5.637 1.00 0.00 H new ATOM 310 N ASN A 17 -1.263 -10.168 -2.862 1.00 0.00 N ATOM 311 CA ASN A 17 -1.692 -10.741 -4.131 1.00 0.00 C ATOM 312 C ASN A 17 -0.526 -11.432 -4.831 1.00 0.00 C ATOM 313 O ASN A 17 -0.722 -12.362 -5.613 1.00 0.00 O ATOM 314 CB ASN A 17 -2.274 -9.653 -5.036 1.00 0.00 C ATOM 315 CG ASN A 17 -3.516 -9.013 -4.446 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.197 -9.607 -3.610 1.00 0.00 O ATOM 317 ND2 ASN A 17 -3.817 -7.795 -4.881 1.00 0.00 N ATOM 0 H ASN A 17 -1.175 -9.152 -2.866 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.464 -11.483 -3.927 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.520 -8.885 -5.208 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.517 -10.084 -6.007 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.641 -7.314 -4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.224 -7.340 -5.575 1.00 0.00 H new ATOM 324 N TRP A 18 0.689 -10.972 -4.542 1.00 0.00 N ATOM 325 CA TRP A 18 1.887 -11.546 -5.141 1.00 0.00 C ATOM 326 C TRP A 18 2.326 -12.798 -4.388 1.00 0.00 C ATOM 327 O TRP A 18 2.858 -13.736 -4.981 1.00 0.00 O ATOM 328 CB TRP A 18 3.020 -10.519 -5.149 1.00 0.00 C ATOM 329 CG TRP A 18 4.130 -10.866 -6.093 1.00 0.00 C ATOM 330 CD1 TRP A 18 4.007 -11.420 -7.335 1.00 0.00 C ATOM 331 CD2 TRP A 18 5.533 -10.684 -5.872 1.00 0.00 C ATOM 332 NE1 TRP A 18 5.247 -11.593 -7.900 1.00 0.00 N ATOM 333 CE2 TRP A 18 6.201 -11.149 -7.021 1.00 0.00 C ATOM 334 CE3 TRP A 18 6.290 -10.173 -4.814 1.00 0.00 C ATOM 335 CZ2 TRP A 18 7.588 -11.117 -7.141 1.00 0.00 C ATOM 336 CZ3 TRP A 18 7.667 -10.142 -4.934 1.00 0.00 C ATOM 337 CH2 TRP A 18 8.303 -10.611 -6.090 1.00 0.00 C ATOM 0 H TRP A 18 0.868 -10.203 -3.896 1.00 0.00 H new ATOM 0 HA TRP A 18 1.651 -11.825 -6.168 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.615 -9.544 -5.419 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.425 -10.428 -4.141 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.071 -11.684 -7.805 1.00 0.00 H new ATOM 0 HE1 TRP A 18 5.428 -11.987 -8.823 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.808 -9.809 -3.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.081 -11.478 -8.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.262 -9.750 -4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.380 -10.572 -6.153 1.00 0.00 H new ATOM 348 N LYS A 19 2.100 -12.807 -3.077 1.00 0.00 N ATOM 349 CA LYS A 19 2.474 -13.947 -2.247 1.00 0.00 C ATOM 350 C LYS A 19 1.382 -15.012 -2.262 1.00 0.00 C ATOM 351 O LYS A 19 1.664 -16.207 -2.173 1.00 0.00 O ATOM 352 CB LYS A 19 2.744 -13.495 -0.811 1.00 0.00 C ATOM 353 CG LYS A 19 1.532 -12.886 -0.125 1.00 0.00 C ATOM 354 CD LYS A 19 0.772 -13.921 0.690 1.00 0.00 C ATOM 355 CE LYS A 19 1.631 -14.500 1.803 1.00 0.00 C ATOM 356 NZ LYS A 19 1.818 -15.969 1.653 1.00 0.00 N ATOM 0 H LYS A 19 1.661 -12.040 -2.568 1.00 0.00 H new ATOM 0 HA LYS A 19 3.385 -14.381 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.089 -14.350 -0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.553 -12.765 -0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.852 -12.073 0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.869 -12.453 -0.874 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.120 -13.464 1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.435 -14.724 0.035 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.604 -14.008 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.167 -14.290 2.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.409 -16.325 2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.892 -16.441 1.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.284 -16.169 0.745 1.00 0.00 H new