USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 1 CYS N :NH3+ -108:sc= 0.0954 (180deg=0) USER MOD Single : A 2 SER OG : rot 60:sc= 0.773 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0299 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -123:sc= -0.869 (180deg=-1.26) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.129 -2.812 -3.693 1.00 0.00 N ATOM 2 CA CYS A 1 6.756 -2.236 -3.729 1.00 0.00 C ATOM 3 C CYS A 1 6.013 -2.765 -4.958 1.00 0.00 C ATOM 4 O CYS A 1 6.614 -3.214 -5.914 1.00 0.00 O ATOM 5 CB CYS A 1 6.845 -0.709 -3.804 1.00 0.00 C ATOM 6 SG CYS A 1 5.207 -0.022 -4.161 1.00 0.00 S ATOM 0 H1 CYS A 1 8.191 -3.514 -2.928 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.337 -3.271 -4.603 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.819 -2.053 -3.523 1.00 0.00 H new ATOM 0 HA CYS A 1 6.217 -2.525 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.221 -0.310 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.551 -0.413 -4.580 1.00 0.00 H new ATOM 13 N SER A 2 4.709 -2.712 -4.940 1.00 0.00 N ATOM 14 CA SER A 2 3.927 -3.208 -6.106 1.00 0.00 C ATOM 15 C SER A 2 2.433 -3.175 -5.772 1.00 0.00 C ATOM 16 O SER A 2 1.925 -4.030 -5.074 1.00 0.00 O ATOM 17 CB SER A 2 4.344 -4.644 -6.427 1.00 0.00 C ATOM 18 OG SER A 2 5.426 -4.623 -7.349 1.00 0.00 O ATOM 0 H SER A 2 4.152 -2.346 -4.168 1.00 0.00 H new ATOM 0 HA SER A 2 4.121 -2.571 -6.969 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.639 -5.162 -5.514 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.502 -5.194 -6.848 1.00 0.00 H new ATOM 0 HG SER A 2 6.182 -4.139 -6.955 1.00 0.00 H new ATOM 24 N CYS A 3 1.728 -2.196 -6.269 1.00 0.00 N ATOM 25 CA CYS A 3 0.268 -2.111 -5.983 1.00 0.00 C ATOM 26 C CYS A 3 -0.455 -1.603 -7.237 1.00 0.00 C ATOM 27 O CYS A 3 0.147 -1.026 -8.120 1.00 0.00 O ATOM 28 CB CYS A 3 0.035 -1.142 -4.813 1.00 0.00 C ATOM 29 SG CYS A 3 -1.703 -0.642 -4.748 1.00 0.00 S ATOM 0 H CYS A 3 2.099 -1.452 -6.860 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.120 -3.093 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.319 -1.619 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.669 -0.263 -4.928 1.00 0.00 H new ATOM 34 N SER A 4 -1.744 -1.806 -7.319 1.00 0.00 N ATOM 35 CA SER A 4 -2.495 -1.326 -8.512 1.00 0.00 C ATOM 36 C SER A 4 -2.307 0.184 -8.644 1.00 0.00 C ATOM 37 O SER A 4 -1.840 0.681 -9.650 1.00 0.00 O ATOM 38 CB SER A 4 -3.981 -1.644 -8.344 1.00 0.00 C ATOM 39 OG SER A 4 -4.742 -0.801 -9.198 1.00 0.00 O ATOM 0 H SER A 4 -2.306 -2.282 -6.613 1.00 0.00 H new ATOM 0 HA SER A 4 -2.121 -1.823 -9.407 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.170 -2.690 -8.584 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.281 -1.496 -7.307 1.00 0.00 H new ATOM 0 HG SER A 4 -5.695 -1.004 -9.093 1.00 0.00 H new ATOM 45 N SER A 5 -2.658 0.916 -7.626 1.00 0.00 N ATOM 46 CA SER A 5 -2.494 2.394 -7.673 1.00 0.00 C ATOM 47 C SER A 5 -1.882 2.864 -6.342 1.00 0.00 C ATOM 48 O SER A 5 -2.444 2.652 -5.285 1.00 0.00 O ATOM 49 CB SER A 5 -3.861 3.052 -7.893 1.00 0.00 C ATOM 50 OG SER A 5 -4.134 3.954 -6.827 1.00 0.00 O ATOM 0 H SER A 5 -3.053 0.552 -6.759 1.00 0.00 H new ATOM 0 HA SER A 5 -1.835 2.676 -8.494 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.871 3.584 -8.844 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.638 2.290 -7.946 1.00 0.00 H new ATOM 0 HG SER A 5 -5.008 4.375 -6.970 1.00 0.00 H new ATOM 56 N LEU A 6 -0.725 3.473 -6.380 1.00 0.00 N ATOM 57 CA LEU A 6 -0.065 3.925 -5.114 1.00 0.00 C ATOM 58 C LEU A 6 -0.975 4.870 -4.307 1.00 0.00 C ATOM 59 O LEU A 6 -0.716 5.135 -3.149 1.00 0.00 O ATOM 60 CB LEU A 6 1.246 4.648 -5.446 1.00 0.00 C ATOM 61 CG LEU A 6 2.405 3.650 -5.365 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.320 2.664 -6.532 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.733 4.407 -5.432 1.00 0.00 C ATOM 0 H LEU A 6 -0.206 3.678 -7.234 1.00 0.00 H new ATOM 0 HA LEU A 6 0.134 3.042 -4.507 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.193 5.082 -6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.409 5.470 -4.749 1.00 0.00 H new ATOM 0 HG LEU A 6 2.344 3.101 -4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.146 1.956 -6.471 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.375 2.124 -6.484 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.379 3.209 -7.474 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.559 3.698 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.791 4.957 -6.371 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.796 5.106 -4.598 1.00 0.00 H new ATOM 75 N MET A 7 -2.021 5.396 -4.891 1.00 0.00 N ATOM 76 CA MET A 7 -2.905 6.329 -4.128 1.00 0.00 C ATOM 77 C MET A 7 -3.964 5.548 -3.334 1.00 0.00 C ATOM 78 O MET A 7 -4.702 6.116 -2.555 1.00 0.00 O ATOM 79 CB MET A 7 -3.597 7.288 -5.104 1.00 0.00 C ATOM 80 CG MET A 7 -4.697 8.063 -4.372 1.00 0.00 C ATOM 81 SD MET A 7 -4.738 9.767 -4.979 1.00 0.00 S ATOM 82 CE MET A 7 -5.684 9.448 -6.488 1.00 0.00 C ATOM 0 H MET A 7 -2.300 5.222 -5.856 1.00 0.00 H new ATOM 0 HA MET A 7 -2.293 6.894 -3.425 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.869 7.981 -5.526 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.025 6.729 -5.937 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.663 7.585 -4.533 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.511 8.052 -3.298 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.830 10.382 -7.030 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.139 8.744 -7.117 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.654 9.025 -6.227 1.00 0.00 H new ATOM 92 N ASP A 8 -4.048 4.257 -3.517 1.00 0.00 N ATOM 93 CA ASP A 8 -5.066 3.467 -2.762 1.00 0.00 C ATOM 94 C ASP A 8 -4.800 3.595 -1.258 1.00 0.00 C ATOM 95 O ASP A 8 -4.148 4.517 -0.809 1.00 0.00 O ATOM 96 CB ASP A 8 -4.984 1.989 -3.164 1.00 0.00 C ATOM 97 CG ASP A 8 -6.372 1.353 -3.056 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.276 1.837 -3.716 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.506 0.394 -2.315 1.00 0.00 O ATOM 0 H ASP A 8 -3.460 3.717 -4.152 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.059 3.851 -2.996 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.609 1.899 -4.184 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.280 1.464 -2.518 1.00 0.00 H new ATOM 104 N LYS A 9 -5.301 2.675 -0.479 1.00 0.00 N ATOM 105 CA LYS A 9 -5.079 2.740 0.998 1.00 0.00 C ATOM 106 C LYS A 9 -4.382 1.454 1.478 1.00 0.00 C ATOM 107 O LYS A 9 -3.201 1.455 1.762 1.00 0.00 O ATOM 108 CB LYS A 9 -6.426 2.913 1.718 1.00 0.00 C ATOM 109 CG LYS A 9 -7.300 3.941 0.974 1.00 0.00 C ATOM 110 CD LYS A 9 -6.594 5.302 0.912 1.00 0.00 C ATOM 111 CE LYS A 9 -5.900 5.593 2.245 1.00 0.00 C ATOM 112 NZ LYS A 9 -6.893 5.505 3.353 1.00 0.00 N ATOM 0 H LYS A 9 -5.855 1.880 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.442 3.594 1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.944 1.955 1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.259 3.242 2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.509 3.587 -0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.260 4.045 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.863 5.305 0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.318 6.087 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.092 4.880 2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.450 6.586 2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.910 6.403 3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.837 5.316 2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.626 4.734 3.998 1.00 0.00 H new ATOM 126 N GLU A 10 -5.091 0.358 1.579 1.00 0.00 N ATOM 127 CA GLU A 10 -4.453 -0.904 2.042 1.00 0.00 C ATOM 128 C GLU A 10 -3.509 -1.430 0.968 1.00 0.00 C ATOM 129 O GLU A 10 -2.494 -2.031 1.259 1.00 0.00 O ATOM 130 CB GLU A 10 -5.534 -1.948 2.309 1.00 0.00 C ATOM 131 CG GLU A 10 -5.852 -1.953 3.795 1.00 0.00 C ATOM 132 CD GLU A 10 -6.917 -3.010 4.092 1.00 0.00 C ATOM 133 OE1 GLU A 10 -6.592 -4.184 4.031 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.040 -2.627 4.375 1.00 0.00 O ATOM 0 H GLU A 10 -6.085 0.286 1.360 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.891 -0.707 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.430 -1.720 1.732 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.193 -2.934 1.992 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.949 -2.162 4.369 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.206 -0.970 4.104 1.00 0.00 H new ATOM 141 N CYS A 11 -3.830 -1.204 -0.270 1.00 0.00 N ATOM 142 CA CYS A 11 -2.942 -1.684 -1.355 1.00 0.00 C ATOM 143 C CYS A 11 -1.702 -0.795 -1.388 1.00 0.00 C ATOM 144 O CYS A 11 -0.721 -1.085 -2.043 1.00 0.00 O ATOM 145 CB CYS A 11 -3.687 -1.600 -2.691 1.00 0.00 C ATOM 146 SG CYS A 11 -2.646 -2.265 -4.010 1.00 0.00 S ATOM 0 H CYS A 11 -4.667 -0.709 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.648 -2.719 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.621 -2.160 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.949 -0.564 -2.908 1.00 0.00 H new ATOM 151 N VAL A 12 -1.752 0.296 -0.674 1.00 0.00 N ATOM 152 CA VAL A 12 -0.606 1.236 -0.631 1.00 0.00 C ATOM 153 C VAL A 12 0.434 0.755 0.391 1.00 0.00 C ATOM 154 O VAL A 12 1.619 0.955 0.217 1.00 0.00 O ATOM 155 CB VAL A 12 -1.146 2.610 -0.236 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.014 3.497 0.253 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.814 3.254 -1.448 1.00 0.00 C ATOM 0 H VAL A 12 -2.554 0.577 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.118 1.288 -1.604 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.873 2.493 0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.411 4.473 0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.460 3.037 1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.723 3.618 -0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.201 4.235 -1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.084 3.365 -2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.635 2.623 -1.789 1.00 0.00 H new ATOM 167 N TYR A 13 0.008 0.128 1.452 1.00 0.00 N ATOM 168 CA TYR A 13 0.978 -0.354 2.476 1.00 0.00 C ATOM 169 C TYR A 13 2.093 -1.153 1.804 1.00 0.00 C ATOM 170 O TYR A 13 3.186 -1.271 2.324 1.00 0.00 O ATOM 171 CB TYR A 13 0.251 -1.253 3.475 1.00 0.00 C ATOM 172 CG TYR A 13 -0.917 -0.507 4.074 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.905 0.892 4.128 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.013 -1.217 4.579 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.989 1.580 4.686 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.097 -0.528 5.138 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.085 0.870 5.191 1.00 0.00 C ATOM 178 OH TYR A 13 -4.153 1.549 5.742 1.00 0.00 O ATOM 0 H TYR A 13 -0.971 -0.072 1.655 1.00 0.00 H new ATOM 0 HA TYR A 13 1.410 0.504 2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.099 -2.157 2.977 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.936 -1.567 4.262 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.060 1.440 3.739 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.023 -2.296 4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.980 2.659 4.727 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.942 -1.076 5.528 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.829 0.906 6.043 1.00 0.00 H new ATOM 188 N PHE A 14 1.826 -1.715 0.661 1.00 0.00 N ATOM 189 CA PHE A 14 2.866 -2.522 -0.034 1.00 0.00 C ATOM 190 C PHE A 14 4.056 -1.636 -0.410 1.00 0.00 C ATOM 191 O PHE A 14 5.183 -2.087 -0.460 1.00 0.00 O ATOM 192 CB PHE A 14 2.258 -3.147 -1.287 1.00 0.00 C ATOM 193 CG PHE A 14 0.955 -3.816 -0.917 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.770 -4.317 0.380 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.068 -3.935 -1.864 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.435 -4.935 0.727 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.275 -4.554 -1.515 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.458 -5.053 -0.219 1.00 0.00 C ATOM 0 H PHE A 14 0.931 -1.651 0.176 1.00 0.00 H new ATOM 0 HA PHE A 14 3.220 -3.310 0.630 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.087 -2.382 -2.045 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.946 -3.874 -1.717 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.559 -4.225 1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.073 -3.550 -2.863 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.576 -5.321 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.065 -4.647 -2.246 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.389 -5.529 0.050 1.00 0.00 H new ATOM 208 N CYS A 15 3.822 -0.379 -0.672 1.00 0.00 N ATOM 209 CA CYS A 15 4.949 0.528 -1.039 1.00 0.00 C ATOM 210 C CYS A 15 5.658 1.036 0.228 1.00 0.00 C ATOM 211 O CYS A 15 6.312 2.059 0.206 1.00 0.00 O ATOM 212 CB CYS A 15 4.405 1.723 -1.827 1.00 0.00 C ATOM 213 SG CYS A 15 5.278 1.849 -3.407 1.00 0.00 S ATOM 0 H CYS A 15 2.901 0.059 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 15 5.663 -0.025 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.335 1.603 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.535 2.641 -1.253 1.00 0.00 H new ATOM 218 N HIS A 16 5.540 0.330 1.326 1.00 0.00 N ATOM 219 CA HIS A 16 6.214 0.773 2.582 1.00 0.00 C ATOM 220 C HIS A 16 5.411 1.902 3.239 1.00 0.00 C ATOM 221 O HIS A 16 5.968 2.866 3.724 1.00 0.00 O ATOM 222 CB HIS A 16 7.622 1.278 2.256 1.00 0.00 C ATOM 223 CG HIS A 16 8.515 1.080 3.450 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.056 -0.155 3.771 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.973 1.950 4.408 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.800 0.004 4.881 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.784 1.268 5.310 1.00 0.00 N ATOM 0 H HIS A 16 5.005 -0.535 1.405 1.00 0.00 H new ATOM 0 HA HIS A 16 6.275 -0.071 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 16 8.022 0.741 1.396 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.588 2.333 1.985 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.739 3.003 4.455 1.00 0.00 H new ATOM 0 HE1 HIS A 16 10.344 -0.794 5.366 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.263 1.652 6.124 1.00 0.00 H new ATOM 235 N LEU A 17 4.108 1.800 3.251 1.00 0.00 N ATOM 236 CA LEU A 17 3.284 2.867 3.860 1.00 0.00 C ATOM 237 C LEU A 17 2.678 2.378 5.181 1.00 0.00 C ATOM 238 O LEU A 17 1.476 2.283 5.325 1.00 0.00 O ATOM 239 CB LEU A 17 2.167 3.215 2.890 1.00 0.00 C ATOM 240 CG LEU A 17 2.750 3.860 1.626 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.837 4.869 2.006 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.356 2.774 0.735 1.00 0.00 C ATOM 0 H LEU A 17 3.583 1.017 2.861 1.00 0.00 H new ATOM 0 HA LEU A 17 3.902 3.742 4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.611 2.316 2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.462 3.898 3.364 1.00 0.00 H new ATOM 0 HG LEU A 17 1.954 4.376 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.245 5.322 1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.407 5.646 2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.634 4.359 2.548 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.771 3.230 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.147 2.257 1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.582 2.059 0.455 1.00 0.00 H new ATOM 254 N ASP A 18 3.504 2.080 6.145 1.00 0.00 N ATOM 255 CA ASP A 18 2.990 1.607 7.464 1.00 0.00 C ATOM 256 C ASP A 18 1.817 0.642 7.257 1.00 0.00 C ATOM 257 O ASP A 18 0.671 1.006 7.423 1.00 0.00 O ATOM 258 CB ASP A 18 2.516 2.813 8.278 1.00 0.00 C ATOM 259 CG ASP A 18 1.725 2.331 9.496 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.348 1.878 10.441 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.509 2.424 9.462 1.00 0.00 O ATOM 0 H ASP A 18 4.520 2.144 6.077 1.00 0.00 H new ATOM 0 HA ASP A 18 3.788 1.088 7.995 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.372 3.407 8.599 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.893 3.460 7.660 1.00 0.00 H new ATOM 266 N ILE A 19 2.090 -0.586 6.900 1.00 0.00 N ATOM 267 CA ILE A 19 0.983 -1.558 6.691 1.00 0.00 C ATOM 268 C ILE A 19 0.239 -1.772 8.015 1.00 0.00 C ATOM 269 O ILE A 19 0.837 -2.074 9.028 1.00 0.00 O ATOM 270 CB ILE A 19 1.561 -2.893 6.188 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.045 -3.743 7.370 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.742 -2.619 5.255 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.492 -5.115 6.867 1.00 0.00 C ATOM 0 H ILE A 19 3.029 -0.954 6.745 1.00 0.00 H new ATOM 0 HA ILE A 19 0.287 -1.170 5.948 1.00 0.00 H new ATOM 0 HB ILE A 19 0.780 -3.433 5.653 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.871 -3.243 7.876 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.245 -3.856 8.101 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.151 -3.564 4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.404 -2.027 4.405 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.513 -2.071 5.796 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.835 -5.717 7.708 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.654 -5.615 6.381 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.306 -4.993 6.152 1.00 0.00 H new ATOM 285 N ILE A 20 -1.055 -1.620 8.020 1.00 0.00 N ATOM 286 CA ILE A 20 -1.809 -1.826 9.290 1.00 0.00 C ATOM 287 C ILE A 20 -2.765 -3.009 9.137 1.00 0.00 C ATOM 288 O ILE A 20 -3.951 -2.842 8.932 1.00 0.00 O ATOM 289 CB ILE A 20 -2.602 -0.566 9.629 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.640 0.531 10.087 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.595 -0.870 10.753 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.702 -0.021 11.162 1.00 0.00 C ATOM 0 H ILE A 20 -1.620 -1.365 7.210 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.104 -2.035 10.095 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.146 -0.232 8.745 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.061 0.898 9.239 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.201 1.379 10.481 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.160 0.031 10.993 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.281 -1.653 10.430 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.052 -1.205 11.637 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.018 0.764 11.486 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.288 -0.366 12.014 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.131 -0.854 10.753 1.00 0.00 H new ATOM 304 N TRP A 21 -2.255 -4.205 9.236 1.00 0.00 N ATOM 305 CA TRP A 21 -3.137 -5.399 9.099 1.00 0.00 C ATOM 306 C TRP A 21 -4.281 -5.311 10.111 1.00 0.00 C ATOM 307 O TRP A 21 -4.179 -5.946 11.147 1.00 0.00 O ATOM 308 CB TRP A 21 -2.354 -6.702 9.335 1.00 0.00 C ATOM 309 CG TRP A 21 -1.148 -6.486 10.206 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.018 -7.228 10.135 1.00 0.00 C ATOM 311 CD2 TRP A 21 -0.923 -5.509 11.272 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.884 -6.770 11.076 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.374 -5.713 11.801 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.704 -4.477 11.821 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.876 -4.923 12.835 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.202 -3.680 12.863 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.086 -3.903 13.370 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.240 -4.610 9.831 1.00 0.00 O ATOM 0 H TRP A 21 -1.270 -4.408 9.405 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.532 -5.412 8.083 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.009 -7.439 9.799 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.039 -7.114 8.376 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.151 -8.047 9.452 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.814 -7.165 11.217 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.698 -4.296 11.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.870 -5.099 13.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.812 -2.890 13.276 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.466 -3.288 14.172 1.00 0.00 H new TER 329 TRP A 21