USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ 168:sc=-0.00502 (180deg=-0.168) USER MOD Single : X 7 SER OG : rot -140:sc= 0 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -93:sc= 0.605 USER MOD Single : X 14 DSN OG : rot 46:sc= -2.57! USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 2.645 -9.438 -8.428 1.00 0.00 N ATOM 2 CA MET X 1 2.198 -10.591 -7.653 1.00 0.00 C ATOM 3 C MET X 1 2.584 -10.432 -6.187 1.00 0.00 C ATOM 4 O MET X 1 2.958 -11.401 -5.525 1.00 0.00 O ATOM 5 CB MET X 1 2.824 -11.869 -8.213 1.00 0.00 C ATOM 6 CG MET X 1 1.868 -13.044 -7.992 1.00 0.00 C ATOM 7 SD MET X 1 2.730 -14.597 -8.344 1.00 0.00 S ATOM 8 CE MET X 1 1.399 -15.386 -9.284 1.00 0.00 C ATOM 0 H1 MET X 1 2.559 -9.648 -9.443 1.00 0.00 H new ATOM 0 H2 MET X 1 2.056 -8.613 -8.194 1.00 0.00 H new ATOM 0 H3 MET X 1 3.638 -9.230 -8.200 1.00 0.00 H new ATOM 0 HA MET X 1 1.112 -10.657 -7.725 1.00 0.00 H new ATOM 0 HB2 MET X 1 3.031 -11.750 -9.276 1.00 0.00 H new ATOM 0 HB3 MET X 1 3.778 -12.065 -7.723 1.00 0.00 H new ATOM 0 HG2 MET X 1 1.504 -13.042 -6.965 1.00 0.00 H new ATOM 0 HG3 MET X 1 0.997 -12.944 -8.639 1.00 0.00 H new ATOM 0 HE1 MET X 1 1.719 -16.376 -9.607 1.00 0.00 H new ATOM 0 HE2 MET X 1 0.514 -15.478 -8.654 1.00 0.00 H new ATOM 0 HE3 MET X 1 1.161 -14.779 -10.157 1.00 0.00 H new ATOM 18 N ALA X 2 2.492 -9.206 -5.684 1.00 0.00 N ATOM 19 CA ALA X 2 2.834 -8.933 -4.293 1.00 0.00 C ATOM 20 C ALA X 2 1.813 -9.575 -3.356 1.00 0.00 C ATOM 21 O ALA X 2 0.713 -9.934 -3.777 1.00 0.00 O ATOM 22 CB ALA X 2 2.872 -7.422 -4.053 1.00 0.00 C ATOM 0 H ALA X 2 2.186 -8.390 -6.214 1.00 0.00 H new ATOM 0 HA ALA X 2 3.817 -9.358 -4.088 1.00 0.00 H new ATOM 0 HB1 ALA X 2 3.128 -7.225 -3.012 1.00 0.00 H new ATOM 0 HB2 ALA X 2 3.621 -6.969 -4.703 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.894 -6.994 -4.273 1.00 0.00 H new ATOM 28 N PRO X 3 2.154 -9.725 -2.103 1.00 0.00 N ATOM 29 CA PRO X 3 1.246 -10.338 -1.090 1.00 0.00 C ATOM 30 C PRO X 3 0.052 -9.440 -0.773 1.00 0.00 C ATOM 31 O PRO X 3 -0.217 -8.475 -1.490 1.00 0.00 O ATOM 32 CB PRO X 3 2.135 -10.520 0.142 1.00 0.00 C ATOM 33 CG PRO X 3 3.237 -9.524 -0.011 1.00 0.00 C ATOM 34 CD PRO X 3 3.443 -9.327 -1.512 1.00 0.00 C ATOM 0 HA PRO X 3 0.813 -11.273 -1.445 1.00 0.00 H new ATOM 0 HB2 PRO X 3 1.574 -10.346 1.060 1.00 0.00 H new ATOM 0 HB3 PRO X 3 2.528 -11.535 0.196 1.00 0.00 H new ATOM 0 HG2 PRO X 3 2.977 -8.582 0.471 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.151 -9.882 0.462 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.688 -8.292 -1.749 1.00 0.00 H new ATOM 0 HD3 PRO X 3 4.261 -9.942 -1.887 1.00 0.00 H new ATOM 42 N ARG X 4 -0.656 -9.766 0.306 1.00 0.00 N ATOM 43 CA ARG X 4 -1.821 -8.988 0.718 1.00 0.00 C ATOM 44 C ARG X 4 -1.633 -8.450 2.133 1.00 0.00 C ATOM 45 O ARG X 4 -2.585 -8.371 2.909 1.00 0.00 O ATOM 46 CB ARG X 4 -3.077 -9.861 0.666 1.00 0.00 C ATOM 47 CG ARG X 4 -4.287 -8.995 0.310 1.00 0.00 C ATOM 48 CD ARG X 4 -5.566 -9.822 0.451 1.00 0.00 C ATOM 49 NE ARG X 4 -5.548 -10.941 -0.484 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.668 -11.573 -0.820 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.628 -12.572 -1.659 1.00 0.00 N ATOM 52 NH2 ARG X 4 -7.809 -11.196 -0.310 1.00 0.00 N ATOM 0 H ARG X 4 -0.444 -10.561 0.909 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.933 -8.147 0.033 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.952 -10.652 -0.074 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.235 -10.347 1.629 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.330 -8.125 0.965 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -4.193 -8.622 -0.710 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.657 -10.193 1.472 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -6.437 -9.194 0.261 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.661 -11.244 -0.887 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -5.737 -12.868 -2.057 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.488 -13.057 -1.916 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -7.841 -10.416 0.347 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -8.668 -11.681 -0.568 1.00 0.00 H new ATOM 66 N GLY X 5 -0.397 -8.083 2.459 1.00 0.00 N ATOM 67 CA GLY X 5 -0.093 -7.554 3.784 1.00 0.00 C ATOM 68 C GLY X 5 0.833 -6.345 3.686 1.00 0.00 C ATOM 69 O GLY X 5 0.375 -5.205 3.602 1.00 0.00 O ATOM 0 H GLY X 5 0.404 -8.141 1.830 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.017 -7.270 4.288 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.376 -8.329 4.391 1.00 0.00 H new ATOM 73 N PHE X 6 2.136 -6.604 3.694 1.00 0.00 N ATOM 74 CA PHE X 6 3.120 -5.531 3.606 1.00 0.00 C ATOM 75 C PHE X 6 2.848 -4.654 2.389 1.00 0.00 C ATOM 76 O PHE X 6 2.991 -3.432 2.448 1.00 0.00 O ATOM 77 CB PHE X 6 4.528 -6.120 3.508 1.00 0.00 C ATOM 78 CG PHE X 6 5.336 -5.700 4.711 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.292 -6.461 5.885 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.129 -4.548 4.654 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.040 -6.070 7.002 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.878 -4.157 5.771 1.00 0.00 C ATOM 83 CZ PHE X 6 6.833 -4.918 6.945 1.00 0.00 C ATOM 0 H PHE X 6 2.534 -7.541 3.760 1.00 0.00 H new ATOM 0 HA PHE X 6 3.044 -4.919 4.505 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.475 -7.207 3.454 1.00 0.00 H new ATOM 0 HB3 PHE X 6 5.013 -5.778 2.594 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.681 -7.350 5.929 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.163 -3.960 3.748 1.00 0.00 H new ATOM 0 HE1 PHE X 6 6.005 -6.657 7.908 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.490 -3.268 5.727 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.410 -4.616 7.807 1.00 0.00 H new ATOM 93 N SER X 7 2.456 -5.284 1.287 1.00 0.00 N ATOM 94 CA SER X 7 2.167 -4.550 0.062 1.00 0.00 C ATOM 95 C SER X 7 0.703 -4.124 0.025 1.00 0.00 C ATOM 96 O SER X 7 0.280 -3.399 -0.876 1.00 0.00 O ATOM 97 CB SER X 7 2.477 -5.421 -1.155 1.00 0.00 C ATOM 98 OG SER X 7 3.764 -5.085 -1.657 1.00 0.00 O ATOM 0 H SER X 7 2.332 -6.294 1.217 1.00 0.00 H new ATOM 0 HA SER X 7 2.794 -3.659 0.039 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.445 -6.475 -0.880 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.722 -5.270 -1.927 1.00 0.00 H new ATOM 0 HG SER X 7 3.744 -5.087 -2.637 1.00 0.00 H new ATOM 104 N CYS X 8 -0.066 -4.580 1.008 1.00 0.00 N ATOM 105 CA CYS X 8 -1.482 -4.240 1.076 1.00 0.00 C ATOM 106 C CYS X 8 -1.684 -2.920 1.815 1.00 0.00 C ATOM 107 O CYS X 8 -2.470 -2.075 1.388 1.00 0.00 O ATOM 108 CB CYS X 8 -2.253 -5.350 1.793 1.00 0.00 C ATOM 109 SG CYS X 8 -3.638 -4.629 2.707 1.00 0.00 S ATOM 0 H CYS X 8 0.264 -5.181 1.763 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.858 -4.135 0.058 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -2.620 -6.078 1.070 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -1.592 -5.884 2.475 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.295 -5.572 3.315 1.00 0.00 H new ATOM 115 N LEU X 9 -0.971 -2.750 2.924 1.00 0.00 N ATOM 116 CA LEU X 9 -1.087 -1.527 3.710 1.00 0.00 C ATOM 117 C LEU X 9 -0.405 -0.363 2.996 1.00 0.00 C ATOM 118 O LEU X 9 -0.618 0.799 3.343 1.00 0.00 O ATOM 119 CB LEU X 9 -0.455 -1.726 5.091 1.00 0.00 C ATOM 120 CG LEU X 9 1.056 -1.906 4.946 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.768 -0.615 5.356 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.520 -3.050 5.850 1.00 0.00 C ATOM 0 H LEU X 9 -0.314 -3.436 3.296 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.145 -1.295 3.828 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.669 -0.867 5.727 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.890 -2.599 5.578 1.00 0.00 H new ATOM 0 HG LEU X 9 1.295 -2.139 3.908 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.845 -0.745 5.252 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.437 0.202 4.715 1.00 0.00 H new ATOM 0 HD13 LEU X 9 1.529 -0.381 6.394 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.597 -3.180 5.748 1.00 0.00 H new ATOM 0 HD22 LEU X 9 1.279 -2.815 6.887 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.014 -3.971 5.560 1.00 0.00 H new ATOM 134 N LEU X 10 0.411 -0.683 1.996 1.00 0.00 N ATOM 135 CA LEU X 10 1.113 0.348 1.241 1.00 0.00 C ATOM 136 C LEU X 10 0.256 0.827 0.075 1.00 0.00 C ATOM 137 O LEU X 10 0.515 1.880 -0.509 1.00 0.00 O ATOM 138 CB LEU X 10 2.440 -0.204 0.710 1.00 0.00 C ATOM 139 CG LEU X 10 3.409 -0.450 1.873 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.662 -1.153 1.350 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.810 0.881 2.524 1.00 0.00 C ATOM 0 H LEU X 10 0.601 -1.638 1.692 1.00 0.00 H new ATOM 0 HA LEU X 10 1.312 1.190 1.904 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.266 -1.134 0.168 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.879 0.500 0.003 1.00 0.00 H new ATOM 0 HG LEU X 10 2.915 -1.075 2.617 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.352 -1.329 2.175 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.384 -2.106 0.901 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.145 -0.526 0.601 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.498 0.690 3.348 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.297 1.516 1.784 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.920 1.383 2.903 1.00 0.00 H new ATOM 153 N LEU X 11 -0.768 0.048 -0.259 1.00 0.00 N ATOM 154 CA LEU X 11 -1.660 0.403 -1.356 1.00 0.00 C ATOM 155 C LEU X 11 -2.735 1.372 -0.877 1.00 0.00 C ATOM 156 O LEU X 11 -3.101 2.310 -1.587 1.00 0.00 O ATOM 157 CB LEU X 11 -2.320 -0.857 -1.921 1.00 0.00 C ATOM 158 CG LEU X 11 -3.087 -0.505 -3.197 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.421 -1.183 -4.396 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.532 -0.993 -3.074 1.00 0.00 C ATOM 0 H LEU X 11 -0.999 -0.827 0.211 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.073 0.886 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.563 -1.611 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.998 -1.287 -1.184 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.079 0.576 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -2.967 -0.932 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.391 -0.837 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -2.429 -2.264 -4.254 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.079 -0.743 -3.983 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.540 -2.074 -2.932 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.007 -0.511 -2.220 1.00 0.00 H new ATOM 172 N LEU X 12 -3.236 1.141 0.332 1.00 0.00 N ATOM 173 CA LEU X 12 -4.268 2.002 0.897 1.00 0.00 C ATOM 174 C LEU X 12 -3.726 3.410 1.120 1.00 0.00 C ATOM 175 O LEU X 12 -4.340 4.394 0.708 1.00 0.00 O ATOM 176 CB LEU X 12 -4.759 1.425 2.228 1.00 0.00 C ATOM 177 CG LEU X 12 -5.660 0.218 1.959 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.342 -0.889 2.965 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.125 0.635 2.107 1.00 0.00 C ATOM 0 H LEU X 12 -2.947 0.371 0.935 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.100 2.051 0.194 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.910 1.128 2.843 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.307 2.184 2.786 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.486 -0.149 0.948 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.983 -1.749 2.774 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.298 -1.185 2.862 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.518 -0.523 3.977 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.769 -0.224 1.916 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.299 1.001 3.119 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.352 1.425 1.392 1.00 0.00 H new ATOM 191 N THR X 13 -2.572 3.497 1.773 1.00 0.00 N ATOM 192 CA THR X 13 -1.955 4.790 2.043 1.00 0.00 C ATOM 193 C THR X 13 -1.790 5.582 0.751 1.00 0.00 C ATOM 194 O THR X 13 -2.272 6.710 0.635 1.00 0.00 O ATOM 195 CB THR X 13 -0.587 4.590 2.700 1.00 0.00 C ATOM 196 OG1 THR X 13 0.037 3.439 2.150 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.766 4.406 4.208 1.00 0.00 C ATOM 0 H THR X 13 -2.049 2.694 2.123 1.00 0.00 H new ATOM 0 HA THR X 13 -2.603 5.348 2.719 1.00 0.00 H new ATOM 0 HB THR X 13 0.037 5.464 2.515 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.175 2.657 2.701 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.208 4.264 4.675 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.244 5.291 4.628 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.390 3.532 4.396 1.00 0.00 H new HETATM 205 N DSN X 14 -1.106 4.983 -0.221 1.00 0.00 N HETATM 206 CA DSN X 14 -0.885 5.641 -1.503 1.00 0.00 C HETATM 207 C DSN X 14 0.553 5.439 -1.969 1.00 0.00 C HETATM 208 O DSN X 14 1.018 6.114 -2.888 1.00 0.00 O HETATM 209 CB DSN X 14 -1.847 5.079 -2.550 1.00 0.00 C HETATM 210 OG DSN X 14 -2.262 6.126 -3.416 1.00 0.00 O HETATM 0 HG DSN X 14 -1.482 6.651 -3.692 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.359 4.290 -3.122 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.712 4.631 -2.062 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.067 6.708 -1.378 1.00 0.00 H new HETATM 0 H DSN X 14 -0.344 4.478 0.231 1.00 0.00 H new ATOM 216 N GLU X 15 1.252 4.506 -1.332 1.00 0.00 N ATOM 217 CA GLU X 15 2.636 4.225 -1.693 1.00 0.00 C ATOM 218 C GLU X 15 2.703 3.498 -3.033 1.00 0.00 C ATOM 219 O GLU X 15 3.298 3.992 -3.989 1.00 0.00 O ATOM 220 CB GLU X 15 3.298 3.370 -0.610 1.00 0.00 C ATOM 221 CG GLU X 15 4.259 4.236 0.205 1.00 0.00 C ATOM 222 CD GLU X 15 5.490 4.575 -0.629 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.921 5.715 -0.577 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.984 3.689 -1.306 1.00 0.00 O ATOM 0 H GLU X 15 0.887 3.936 -0.569 1.00 0.00 H new ATOM 0 HA GLU X 15 3.168 5.172 -1.780 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.539 2.938 0.042 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.837 2.540 -1.066 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.759 5.152 0.519 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.557 3.709 1.111 1.00 0.00 H new ATOM 231 N ILE X 16 2.086 2.321 -3.094 1.00 0.00 N ATOM 232 CA ILE X 16 2.084 1.538 -4.325 1.00 0.00 C ATOM 233 C ILE X 16 1.068 2.098 -5.315 1.00 0.00 C ATOM 234 O ILE X 16 0.218 1.369 -5.826 1.00 0.00 O ATOM 235 CB ILE X 16 1.747 0.080 -4.017 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.813 -0.501 -3.088 1.00 0.00 C ATOM 237 CG2 ILE X 16 1.714 -0.724 -5.318 1.00 0.00 C ATOM 238 CD1 ILE X 16 2.289 -1.788 -2.457 1.00 0.00 C ATOM 0 H ILE X 16 1.586 1.893 -2.315 1.00 0.00 H new ATOM 0 HA ILE X 16 3.078 1.595 -4.770 1.00 0.00 H new ATOM 0 HB ILE X 16 0.772 0.027 -3.533 1.00 0.00 H new ATOM 0 HG12 ILE X 16 3.727 -0.703 -3.647 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.067 0.221 -2.311 1.00 0.00 H new ATOM 0 HG21 ILE X 16 1.474 -1.764 -5.097 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.956 -0.310 -5.983 1.00 0.00 H new ATOM 0 HG23 ILE X 16 2.689 -0.672 -5.803 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.048 -2.204 -1.794 1.00 0.00 H new ATOM 0 HD12 ILE X 16 1.387 -1.572 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.057 -2.509 -3.241 1.00 0.00 H new ATOM 250 N ASP X 17 1.168 3.398 -5.580 1.00 0.00 N ATOM 251 CA ASP X 17 0.258 4.059 -6.513 1.00 0.00 C ATOM 252 C ASP X 17 1.035 4.665 -7.678 1.00 0.00 C ATOM 253 O ASP X 17 0.447 5.216 -8.608 1.00 0.00 O ATOM 254 CB ASP X 17 -0.520 5.160 -5.792 1.00 0.00 C ATOM 255 CG ASP X 17 -1.978 4.745 -5.628 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.839 5.582 -5.844 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.212 3.597 -5.289 1.00 0.00 O ATOM 0 H ASP X 17 1.867 4.013 -5.164 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.439 3.316 -6.900 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.075 5.351 -4.815 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.459 6.090 -6.357 1.00 0.00 H new ATOM 262 N LEU X 18 2.358 4.560 -7.617 1.00 0.00 N ATOM 263 CA LEU X 18 3.208 5.101 -8.669 1.00 0.00 C ATOM 264 C LEU X 18 3.673 4.005 -9.632 1.00 0.00 C ATOM 265 O LEU X 18 3.693 4.215 -10.844 1.00 0.00 O ATOM 266 CB LEU X 18 4.427 5.807 -8.062 1.00 0.00 C ATOM 267 CG LEU X 18 4.176 6.108 -6.581 1.00 0.00 C ATOM 268 CD1 LEU X 18 5.389 6.829 -5.997 1.00 0.00 C ATOM 269 CD2 LEU X 18 2.940 7.000 -6.446 1.00 0.00 C ATOM 0 H LEU X 18 2.862 4.108 -6.854 1.00 0.00 H new ATOM 0 HA LEU X 18 2.616 5.822 -9.232 1.00 0.00 H new ATOM 0 HB2 LEU X 18 5.312 5.179 -8.169 1.00 0.00 H new ATOM 0 HB3 LEU X 18 4.627 6.733 -8.601 1.00 0.00 H new ATOM 0 HG LEU X 18 4.013 5.175 -6.042 1.00 0.00 H new ATOM 0 HD11 LEU X 18 5.212 7.044 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU X 18 6.271 6.196 -6.095 1.00 0.00 H new ATOM 0 HD13 LEU X 18 5.551 7.763 -6.535 1.00 0.00 H new ATOM 0 HD21 LEU X 18 2.760 7.215 -5.393 1.00 0.00 H new ATOM 0 HD22 LEU X 18 3.104 7.934 -6.984 1.00 0.00 H new ATOM 0 HD23 LEU X 18 2.074 6.488 -6.865 1.00 0.00 H new ATOM 281 N PRO X 19 4.051 2.850 -9.131 1.00 0.00 N ATOM 282 CA PRO X 19 4.522 1.733 -9.990 1.00 0.00 C ATOM 283 C PRO X 19 3.368 0.912 -10.559 1.00 0.00 C ATOM 284 O PRO X 19 3.585 -0.078 -11.259 1.00 0.00 O ATOM 285 CB PRO X 19 5.377 0.895 -9.040 1.00 0.00 C ATOM 286 CG PRO X 19 4.821 1.138 -7.672 1.00 0.00 C ATOM 287 CD PRO X 19 4.074 2.478 -7.706 1.00 0.00 C ATOM 0 HA PRO X 19 5.066 2.087 -10.866 1.00 0.00 H new ATOM 0 HB2 PRO X 19 5.329 -0.162 -9.300 1.00 0.00 H new ATOM 0 HB3 PRO X 19 6.425 1.189 -9.094 1.00 0.00 H new ATOM 0 HG2 PRO X 19 4.147 0.331 -7.384 1.00 0.00 H new ATOM 0 HG3 PRO X 19 5.621 1.164 -6.933 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.065 2.381 -7.305 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.584 3.232 -7.107 1.00 0.00 H new ATOM 295 N VAL X 20 2.143 1.330 -10.258 1.00 0.00 N ATOM 296 CA VAL X 20 0.965 0.626 -10.748 1.00 0.00 C ATOM 297 C VAL X 20 0.706 0.975 -12.210 1.00 0.00 C ATOM 298 O VAL X 20 -0.437 0.979 -12.664 1.00 0.00 O ATOM 299 CB VAL X 20 -0.252 1.005 -9.907 1.00 0.00 C ATOM 300 CG1 VAL X 20 -0.016 0.598 -8.453 1.00 0.00 C ATOM 301 CG2 VAL X 20 -0.476 2.517 -9.984 1.00 0.00 C ATOM 0 H VAL X 20 1.941 2.147 -9.681 1.00 0.00 H new ATOM 0 HA VAL X 20 1.142 -0.447 -10.668 1.00 0.00 H new ATOM 0 HB VAL X 20 -1.132 0.488 -10.290 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -0.885 0.869 -7.854 1.00 0.00 H new ATOM 0 HG12 VAL X 20 0.141 -0.479 -8.398 1.00 0.00 H new ATOM 0 HG13 VAL X 20 0.864 1.114 -8.069 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -1.345 2.787 -9.384 1.00 0.00 H new ATOM 0 HG22 VAL X 20 0.404 3.035 -9.603 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -0.647 2.807 -11.021 1.00 0.00 H new ATOM 311 N LYS X 21 1.776 1.269 -12.941 1.00 0.00 N ATOM 312 CA LYS X 21 1.655 1.619 -14.351 1.00 0.00 C ATOM 313 C LYS X 21 2.887 1.161 -15.125 1.00 0.00 C ATOM 314 O LYS X 21 2.778 0.651 -16.240 1.00 0.00 O ATOM 315 CB LYS X 21 1.489 3.133 -14.500 1.00 0.00 C ATOM 316 CG LYS X 21 1.090 3.464 -15.938 1.00 0.00 C ATOM 317 CD LYS X 21 0.884 4.974 -16.077 1.00 0.00 C ATOM 318 CE LYS X 21 0.864 5.353 -17.559 1.00 0.00 C ATOM 319 NZ LYS X 21 -0.212 6.355 -17.801 1.00 0.00 N ATOM 0 H LYS X 21 2.731 1.272 -12.583 1.00 0.00 H new ATOM 0 HA LYS X 21 0.778 1.116 -14.757 1.00 0.00 H new ATOM 0 HB2 LYS X 21 0.729 3.496 -13.808 1.00 0.00 H new ATOM 0 HB3 LYS X 21 2.420 3.638 -14.244 1.00 0.00 H new ATOM 0 HG2 LYS X 21 1.864 3.127 -16.628 1.00 0.00 H new ATOM 0 HG3 LYS X 21 0.174 2.936 -16.203 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -0.052 5.269 -15.603 1.00 0.00 H new ATOM 0 HD3 LYS X 21 1.683 5.509 -15.565 1.00 0.00 H new ATOM 0 HE2 LYS X 21 1.830 5.763 -17.854 1.00 0.00 H new ATOM 0 HE3 LYS X 21 0.694 4.466 -18.170 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 -0.226 6.613 -18.808 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -1.131 5.948 -17.535 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -0.031 7.204 -17.229 1.00 0.00 H new ATOM 333 N ARG X 22 4.058 1.348 -14.525 1.00 0.00 N ATOM 334 CA ARG X 22 5.306 0.950 -15.167 1.00 0.00 C ATOM 335 C ARG X 22 5.688 -0.470 -14.763 1.00 0.00 C ATOM 336 O ARG X 22 6.651 -0.678 -14.025 1.00 0.00 O ATOM 337 CB ARG X 22 6.427 1.914 -14.773 1.00 0.00 C ATOM 338 CG ARG X 22 6.169 3.284 -15.406 1.00 0.00 C ATOM 339 CD ARG X 22 7.260 4.262 -14.969 1.00 0.00 C ATOM 340 NE ARG X 22 8.512 3.962 -15.654 1.00 0.00 N ATOM 341 CZ ARG X 22 9.608 4.679 -15.427 1.00 0.00 C ATOM 342 NH1 ARG X 22 10.716 4.391 -16.051 1.00 0.00 N ATOM 343 NH2 ARG X 22 9.576 5.669 -14.578 1.00 0.00 N ATOM 0 H ARG X 22 4.169 1.769 -13.603 1.00 0.00 H new ATOM 0 HA ARG X 22 5.163 0.982 -16.247 1.00 0.00 H new ATOM 0 HB2 ARG X 22 6.477 2.007 -13.688 1.00 0.00 H new ATOM 0 HB3 ARG X 22 7.389 1.524 -15.104 1.00 0.00 H new ATOM 0 HG2 ARG X 22 6.157 3.198 -16.493 1.00 0.00 H new ATOM 0 HG3 ARG X 22 5.190 3.657 -15.105 1.00 0.00 H new ATOM 0 HD2 ARG X 22 6.952 5.284 -15.191 1.00 0.00 H new ATOM 0 HD3 ARG X 22 7.404 4.199 -13.890 1.00 0.00 H new ATOM 0 HE ARG X 22 8.547 3.189 -16.318 1.00 0.00 H new ATOM 0 HH11 ARG X 22 10.742 3.616 -16.713 1.00 0.00 H new ATOM 0 HH12 ARG X 22 11.557 4.941 -15.877 1.00 0.00 H new ATOM 0 HH21 ARG X 22 8.710 5.893 -14.088 1.00 0.00 H new ATOM 0 HH22 ARG X 22 10.417 6.219 -14.404 1.00 0.00 H new ATOM 357 N ARG X 23 4.925 -1.444 -15.250 1.00 0.00 N ATOM 358 CA ARG X 23 5.193 -2.841 -14.932 1.00 0.00 C ATOM 359 C ARG X 23 6.066 -3.478 -16.008 1.00 0.00 C ATOM 360 O ARG X 23 6.622 -4.558 -15.812 1.00 0.00 O ATOM 361 CB ARG X 23 3.877 -3.612 -14.817 1.00 0.00 C ATOM 362 CG ARG X 23 2.936 -2.877 -13.861 1.00 0.00 C ATOM 363 CD ARG X 23 1.681 -3.721 -13.631 1.00 0.00 C ATOM 364 NE ARG X 23 2.020 -4.942 -12.907 1.00 0.00 N ATOM 365 CZ ARG X 23 1.251 -6.024 -12.990 1.00 0.00 C ATOM 366 NH1 ARG X 23 1.575 -7.104 -12.333 1.00 0.00 N ATOM 367 NH2 ARG X 23 0.174 -6.005 -13.725 1.00 0.00 N ATOM 0 H ARG X 23 4.123 -1.293 -15.861 1.00 0.00 H new ATOM 0 HA ARG X 23 5.722 -2.882 -13.980 1.00 0.00 H new ATOM 0 HB2 ARG X 23 3.413 -3.708 -15.799 1.00 0.00 H new ATOM 0 HB3 ARG X 23 4.066 -4.622 -14.453 1.00 0.00 H new ATOM 0 HG2 ARG X 23 3.439 -2.688 -12.913 1.00 0.00 H new ATOM 0 HG3 ARG X 23 2.664 -1.907 -14.276 1.00 0.00 H new ATOM 0 HD2 ARG X 23 0.946 -3.147 -13.066 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.223 -3.972 -14.587 1.00 0.00 H new ATOM 0 HE ARG X 23 2.860 -4.966 -12.328 1.00 0.00 H new ATOM 0 HH11 ARG X 23 2.417 -7.117 -11.757 1.00 0.00 H new ATOM 0 HH12 ARG X 23 0.986 -7.935 -12.395 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -0.079 -5.160 -14.237 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -0.415 -6.835 -13.788 1.00 0.00 H new ATOM 381 N ALA X 24 6.182 -2.801 -17.146 1.00 0.00 N ATOM 382 CA ALA X 24 6.989 -3.310 -18.248 1.00 0.00 C ATOM 383 C ALA X 24 6.461 -4.660 -18.721 1.00 0.00 C ATOM 384 O ALA X 24 5.904 -5.429 -17.937 1.00 0.00 O ATOM 385 CB ALA X 24 8.447 -3.457 -17.804 1.00 0.00 C ATOM 0 H ALA X 24 5.731 -1.905 -17.328 1.00 0.00 H new ATOM 0 HA ALA X 24 6.930 -2.601 -19.074 1.00 0.00 H new ATOM 0 HB1 ALA X 24 9.043 -3.838 -18.633 1.00 0.00 H new ATOM 0 HB2 ALA X 24 8.833 -2.485 -17.496 1.00 0.00 H new ATOM 0 HB3 ALA X 24 8.504 -4.153 -16.967 1.00 0.00 H new TER 391 ALA X 24