USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 53:sc= 0.102 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 148:sc= -3.42! (180deg=-6.12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.749 -2.803 -3.581 1.00 0.00 N ATOM 2 CA CYS A 1 6.854 -1.695 -4.015 1.00 0.00 C ATOM 3 C CYS A 1 6.138 -2.095 -5.307 1.00 0.00 C ATOM 4 O CYS A 1 6.721 -2.108 -6.372 1.00 0.00 O ATOM 5 CB CYS A 1 7.686 -0.435 -4.265 1.00 0.00 C ATOM 6 SG CYS A 1 7.011 0.938 -3.297 1.00 0.00 S ATOM 0 H1 CYS A 1 8.236 -2.532 -2.703 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.184 -3.660 -3.413 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.453 -2.992 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 1 6.118 -1.497 -3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.725 -0.612 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.677 -0.185 -5.326 1.00 0.00 H new ATOM 13 N SER A 2 4.877 -2.422 -5.222 1.00 0.00 N ATOM 14 CA SER A 2 4.130 -2.821 -6.448 1.00 0.00 C ATOM 15 C SER A 2 2.626 -2.811 -6.162 1.00 0.00 C ATOM 16 O SER A 2 2.068 -3.783 -5.694 1.00 0.00 O ATOM 17 CB SER A 2 4.559 -4.224 -6.871 1.00 0.00 C ATOM 18 OG SER A 2 4.690 -5.044 -5.716 1.00 0.00 O ATOM 0 H SER A 2 4.333 -2.430 -4.359 1.00 0.00 H new ATOM 0 HA SER A 2 4.349 -2.116 -7.250 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.824 -4.651 -7.553 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.506 -4.180 -7.409 1.00 0.00 H new ATOM 0 HG SER A 2 3.863 -5.004 -5.191 1.00 0.00 H new ATOM 24 N CYS A 3 1.966 -1.722 -6.449 1.00 0.00 N ATOM 25 CA CYS A 3 0.499 -1.652 -6.202 1.00 0.00 C ATOM 26 C CYS A 3 -0.184 -1.041 -7.433 1.00 0.00 C ATOM 27 O CYS A 3 0.449 -0.400 -8.248 1.00 0.00 O ATOM 28 CB CYS A 3 0.229 -0.783 -4.963 1.00 0.00 C ATOM 29 SG CYS A 3 -1.505 -0.262 -4.923 1.00 0.00 S ATOM 0 H CYS A 3 2.380 -0.878 -6.844 1.00 0.00 H new ATOM 0 HA CYS A 3 0.102 -2.651 -6.025 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.468 -1.343 -4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.878 0.092 -4.976 1.00 0.00 H new ATOM 34 N SER A 4 -1.469 -1.231 -7.573 1.00 0.00 N ATOM 35 CA SER A 4 -2.182 -0.654 -8.747 1.00 0.00 C ATOM 36 C SER A 4 -2.013 0.864 -8.738 1.00 0.00 C ATOM 37 O SER A 4 -1.516 1.452 -9.678 1.00 0.00 O ATOM 38 CB SER A 4 -3.668 -1.004 -8.665 1.00 0.00 C ATOM 39 OG SER A 4 -4.409 -0.095 -9.468 1.00 0.00 O ATOM 0 H SER A 4 -2.054 -1.760 -6.926 1.00 0.00 H new ATOM 0 HA SER A 4 -1.766 -1.064 -9.667 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.832 -2.026 -9.006 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.009 -0.955 -7.631 1.00 0.00 H new ATOM 0 HG SER A 4 -5.362 -0.317 -9.419 1.00 0.00 H new ATOM 45 N SER A 5 -2.414 1.500 -7.675 1.00 0.00 N ATOM 46 CA SER A 5 -2.272 2.978 -7.588 1.00 0.00 C ATOM 47 C SER A 5 -1.716 3.338 -6.200 1.00 0.00 C ATOM 48 O SER A 5 -2.309 3.026 -5.187 1.00 0.00 O ATOM 49 CB SER A 5 -3.640 3.635 -7.801 1.00 0.00 C ATOM 50 OG SER A 5 -3.965 4.439 -6.672 1.00 0.00 O ATOM 0 H SER A 5 -2.836 1.057 -6.859 1.00 0.00 H new ATOM 0 HA SER A 5 -1.589 3.339 -8.357 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.624 4.247 -8.703 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.403 2.870 -7.947 1.00 0.00 H new ATOM 0 HG SER A 5 -4.839 4.859 -6.811 1.00 0.00 H new ATOM 56 N LEU A 6 -0.569 3.967 -6.144 1.00 0.00 N ATOM 57 CA LEU A 6 0.037 4.314 -4.819 1.00 0.00 C ATOM 58 C LEU A 6 -0.927 5.154 -3.961 1.00 0.00 C ATOM 59 O LEU A 6 -0.722 5.305 -2.772 1.00 0.00 O ATOM 60 CB LEU A 6 1.337 5.098 -5.038 1.00 0.00 C ATOM 61 CG LEU A 6 2.518 4.128 -5.009 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.488 3.240 -6.254 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.828 4.918 -4.977 1.00 0.00 C ATOM 0 H LEU A 6 -0.025 4.256 -6.957 1.00 0.00 H new ATOM 0 HA LEU A 6 0.243 3.384 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.304 5.621 -5.994 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.454 5.856 -4.263 1.00 0.00 H new ATOM 0 HG LEU A 6 2.448 3.503 -4.119 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.332 2.550 -6.229 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.557 2.674 -6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.554 3.862 -7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.670 4.226 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.896 5.546 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.853 5.546 -4.086 1.00 0.00 H new ATOM 75 N MET A 7 -1.963 5.714 -4.533 1.00 0.00 N ATOM 76 CA MET A 7 -2.900 6.546 -3.718 1.00 0.00 C ATOM 77 C MET A 7 -3.973 5.664 -3.061 1.00 0.00 C ATOM 78 O MET A 7 -4.765 6.133 -2.268 1.00 0.00 O ATOM 79 CB MET A 7 -3.573 7.585 -4.620 1.00 0.00 C ATOM 80 CG MET A 7 -4.724 8.254 -3.865 1.00 0.00 C ATOM 81 SD MET A 7 -4.794 10.009 -4.303 1.00 0.00 S ATOM 82 CE MET A 7 -5.929 10.526 -2.991 1.00 0.00 C ATOM 0 H MET A 7 -2.200 5.632 -5.522 1.00 0.00 H new ATOM 0 HA MET A 7 -2.333 7.048 -2.934 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.846 8.335 -4.933 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.948 7.107 -5.525 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.667 7.768 -4.114 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.582 8.142 -2.790 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.116 11.597 -3.072 1.00 0.00 H new ATOM 0 HE2 MET A 7 -6.870 9.985 -3.090 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.486 10.308 -2.019 1.00 0.00 H new ATOM 92 N ASP A 8 -4.012 4.397 -3.377 1.00 0.00 N ATOM 93 CA ASP A 8 -5.043 3.509 -2.757 1.00 0.00 C ATOM 94 C ASP A 8 -4.891 3.533 -1.233 1.00 0.00 C ATOM 95 O ASP A 8 -4.323 4.447 -0.669 1.00 0.00 O ATOM 96 CB ASP A 8 -4.866 2.071 -3.258 1.00 0.00 C ATOM 97 CG ASP A 8 -6.228 1.377 -3.305 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.178 2.006 -3.743 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.300 0.226 -2.903 1.00 0.00 O ATOM 0 H ASP A 8 -3.380 3.939 -4.033 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.034 3.869 -3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.412 2.073 -4.249 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.190 1.525 -2.599 1.00 0.00 H new ATOM 104 N LYS A 9 -5.397 2.533 -0.564 1.00 0.00 N ATOM 105 CA LYS A 9 -5.286 2.495 0.926 1.00 0.00 C ATOM 106 C LYS A 9 -4.544 1.218 1.368 1.00 0.00 C ATOM 107 O LYS A 9 -3.383 1.269 1.721 1.00 0.00 O ATOM 108 CB LYS A 9 -6.689 2.542 1.553 1.00 0.00 C ATOM 109 CG LYS A 9 -7.539 3.625 0.862 1.00 0.00 C ATOM 110 CD LYS A 9 -6.994 5.021 1.190 1.00 0.00 C ATOM 111 CE LYS A 9 -6.646 5.109 2.678 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.202 4.793 2.872 1.00 0.00 N ATOM 0 H LYS A 9 -5.883 1.740 -0.983 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.719 3.362 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.173 1.570 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.613 2.753 2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.532 3.469 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.576 3.546 1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.109 5.226 0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.735 5.779 0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.864 6.108 3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.261 4.412 3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.833 5.335 3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.091 3.776 3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.673 5.047 2.014 1.00 0.00 H new ATOM 126 N GLU A 10 -5.184 0.074 1.358 1.00 0.00 N ATOM 127 CA GLU A 10 -4.476 -1.168 1.781 1.00 0.00 C ATOM 128 C GLU A 10 -3.491 -1.577 0.690 1.00 0.00 C ATOM 129 O GLU A 10 -2.441 -2.128 0.961 1.00 0.00 O ATOM 130 CB GLU A 10 -5.488 -2.295 2.001 1.00 0.00 C ATOM 131 CG GLU A 10 -6.805 -1.708 2.505 1.00 0.00 C ATOM 132 CD GLU A 10 -7.641 -2.810 3.155 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.179 -3.381 4.131 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.731 -3.066 2.668 1.00 0.00 O ATOM 0 H GLU A 10 -6.157 -0.050 1.078 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.942 -0.981 2.713 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.652 -2.837 1.070 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.098 -3.012 2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.609 -0.914 3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.355 -1.260 1.678 1.00 0.00 H new ATOM 141 N CYS A 11 -3.809 -1.291 -0.541 1.00 0.00 N ATOM 142 CA CYS A 11 -2.878 -1.640 -1.646 1.00 0.00 C ATOM 143 C CYS A 11 -1.629 -0.781 -1.486 1.00 0.00 C ATOM 144 O CYS A 11 -0.573 -1.079 -2.005 1.00 0.00 O ATOM 145 CB CYS A 11 -3.552 -1.342 -2.988 1.00 0.00 C ATOM 146 SG CYS A 11 -2.497 -1.919 -4.337 1.00 0.00 S ATOM 0 H CYS A 11 -4.673 -0.831 -0.828 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.615 -2.697 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.523 -1.835 -3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.732 -0.272 -3.086 1.00 0.00 H new ATOM 151 N VAL A 12 -1.761 0.289 -0.754 1.00 0.00 N ATOM 152 CA VAL A 12 -0.616 1.201 -0.520 1.00 0.00 C ATOM 153 C VAL A 12 0.313 0.600 0.544 1.00 0.00 C ATOM 154 O VAL A 12 1.512 0.787 0.512 1.00 0.00 O ATOM 155 CB VAL A 12 -1.177 2.542 -0.044 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.117 3.324 0.717 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.633 3.346 -1.257 1.00 0.00 C ATOM 0 H VAL A 12 -2.630 0.572 -0.302 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.039 1.341 -1.434 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.019 2.361 0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.534 4.275 1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.207 2.749 1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.737 3.509 0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.035 4.304 -0.928 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.785 3.516 -1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.406 2.793 -1.791 1.00 0.00 H new ATOM 167 N TYR A 13 -0.236 -0.115 1.486 1.00 0.00 N ATOM 168 CA TYR A 13 0.605 -0.723 2.554 1.00 0.00 C ATOM 169 C TYR A 13 1.632 -1.664 1.932 1.00 0.00 C ATOM 170 O TYR A 13 2.653 -1.962 2.520 1.00 0.00 O ATOM 171 CB TYR A 13 -0.294 -1.518 3.502 1.00 0.00 C ATOM 172 CG TYR A 13 -1.120 -0.574 4.346 1.00 0.00 C ATOM 173 CD1 TYR A 13 -1.049 0.813 4.143 1.00 0.00 C ATOM 174 CD2 TYR A 13 -1.962 -1.090 5.340 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.818 1.678 4.931 1.00 0.00 C ATOM 176 CE2 TYR A 13 -2.729 -0.223 6.128 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.657 1.160 5.923 1.00 0.00 C ATOM 178 OH TYR A 13 -3.415 2.013 6.701 1.00 0.00 O ATOM 0 H TYR A 13 -1.235 -0.305 1.562 1.00 0.00 H new ATOM 0 HA TYR A 13 1.124 0.065 3.100 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.949 -2.175 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.314 -2.155 4.144 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.400 1.214 3.378 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.019 -2.157 5.498 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.763 2.745 4.773 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.377 -0.622 6.895 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.942 1.491 7.341 1.00 0.00 H new ATOM 188 N PHE A 14 1.362 -2.150 0.757 1.00 0.00 N ATOM 189 CA PHE A 14 2.312 -3.091 0.109 1.00 0.00 C ATOM 190 C PHE A 14 3.602 -2.365 -0.296 1.00 0.00 C ATOM 191 O PHE A 14 4.661 -2.959 -0.342 1.00 0.00 O ATOM 192 CB PHE A 14 1.643 -3.700 -1.121 1.00 0.00 C ATOM 193 CG PHE A 14 0.319 -4.299 -0.710 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.151 -4.797 0.589 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.742 -4.351 -1.621 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.076 -5.347 0.975 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.970 -4.901 -1.234 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.136 -5.399 0.066 1.00 0.00 C ATOM 0 H PHE A 14 0.524 -1.937 0.216 1.00 0.00 H new ATOM 0 HA PHE A 14 2.576 -3.879 0.814 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.491 -2.937 -1.884 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.284 -4.466 -1.559 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.969 -4.756 1.293 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.614 -3.967 -2.622 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.204 -5.732 1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.789 -4.942 -1.937 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.083 -5.823 0.365 1.00 0.00 H new ATOM 208 N CYS A 15 3.535 -1.093 -0.589 1.00 0.00 N ATOM 209 CA CYS A 15 4.775 -0.359 -0.986 1.00 0.00 C ATOM 210 C CYS A 15 5.577 0.060 0.257 1.00 0.00 C ATOM 211 O CYS A 15 6.333 1.011 0.216 1.00 0.00 O ATOM 212 CB CYS A 15 4.397 0.893 -1.780 1.00 0.00 C ATOM 213 SG CYS A 15 5.008 0.738 -3.476 1.00 0.00 S ATOM 0 H CYS A 15 2.683 -0.533 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 15 5.387 -1.021 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.315 1.022 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.823 1.778 -1.308 1.00 0.00 H new ATOM 218 N HIS A 16 5.433 -0.638 1.358 1.00 0.00 N ATOM 219 CA HIS A 16 6.203 -0.267 2.583 1.00 0.00 C ATOM 220 C HIS A 16 5.562 0.952 3.254 1.00 0.00 C ATOM 221 O HIS A 16 6.245 1.835 3.734 1.00 0.00 O ATOM 222 CB HIS A 16 7.646 0.065 2.199 1.00 0.00 C ATOM 223 CG HIS A 16 8.587 -0.576 3.181 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.615 -1.945 3.394 1.00 0.00 N ATOM 225 CD2 HIS A 16 9.542 -0.048 4.015 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.555 -2.192 4.323 1.00 0.00 C ATOM 227 NE2 HIS A 16 10.152 -1.070 4.736 1.00 0.00 N ATOM 0 H HIS A 16 4.818 -1.445 1.460 1.00 0.00 H new ATOM 0 HA HIS A 16 6.193 -1.106 3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.857 -0.292 1.191 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.792 1.145 2.191 1.00 0.00 H new ATOM 0 HD2 HIS A 16 9.783 1.001 4.099 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.798 -3.178 4.691 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.894 -0.982 5.430 1.00 0.00 H new ATOM 235 N LEU A 17 4.257 1.014 3.288 1.00 0.00 N ATOM 236 CA LEU A 17 3.584 2.173 3.918 1.00 0.00 C ATOM 237 C LEU A 17 2.926 1.737 5.229 1.00 0.00 C ATOM 238 O LEU A 17 1.720 1.771 5.372 1.00 0.00 O ATOM 239 CB LEU A 17 2.517 2.688 2.967 1.00 0.00 C ATOM 240 CG LEU A 17 3.177 3.463 1.826 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.400 2.530 0.635 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.272 4.622 1.404 1.00 0.00 C ATOM 0 H LEU A 17 3.631 0.306 2.903 1.00 0.00 H new ATOM 0 HA LEU A 17 4.313 2.956 4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.939 1.855 2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.819 3.332 3.502 1.00 0.00 H new ATOM 0 HG LEU A 17 4.136 3.856 2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.870 3.083 -0.178 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.047 1.706 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.442 2.135 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.743 5.174 0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.312 4.230 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.115 5.289 2.252 1.00 0.00 H new ATOM 254 N ASP A 18 3.713 1.338 6.186 1.00 0.00 N ATOM 255 CA ASP A 18 3.147 0.903 7.495 1.00 0.00 C ATOM 256 C ASP A 18 1.898 0.043 7.262 1.00 0.00 C ATOM 257 O ASP A 18 0.785 0.506 7.404 1.00 0.00 O ATOM 258 CB ASP A 18 2.767 2.141 8.312 1.00 0.00 C ATOM 259 CG ASP A 18 1.904 1.725 9.505 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.296 0.804 10.202 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.865 2.335 9.701 1.00 0.00 O ATOM 0 H ASP A 18 4.730 1.294 6.119 1.00 0.00 H new ATOM 0 HA ASP A 18 3.890 0.316 8.035 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.666 2.649 8.661 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.223 2.849 7.686 1.00 0.00 H new ATOM 266 N ILE A 19 2.071 -1.204 6.903 1.00 0.00 N ATOM 267 CA ILE A 19 0.892 -2.082 6.664 1.00 0.00 C ATOM 268 C ILE A 19 0.134 -2.308 7.977 1.00 0.00 C ATOM 269 O ILE A 19 0.001 -3.425 8.437 1.00 0.00 O ATOM 270 CB ILE A 19 1.379 -3.426 6.132 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.204 -4.126 7.214 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.248 -3.206 4.892 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.755 -5.581 7.339 1.00 0.00 C ATOM 0 H ILE A 19 2.978 -1.649 6.766 1.00 0.00 H new ATOM 0 HA ILE A 19 0.227 -1.608 5.943 1.00 0.00 H new ATOM 0 HB ILE A 19 0.522 -4.044 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.264 -4.082 6.963 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.081 -3.614 8.168 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.594 -4.168 4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.663 -2.704 4.122 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.107 -2.589 5.155 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.343 -6.078 8.110 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.700 -5.614 7.610 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.901 -6.090 6.386 1.00 0.00 H new ATOM 285 N ILE A 20 -0.362 -1.269 8.587 1.00 0.00 N ATOM 286 CA ILE A 20 -1.097 -1.442 9.865 1.00 0.00 C ATOM 287 C ILE A 20 -2.523 -1.929 9.590 1.00 0.00 C ATOM 288 O ILE A 20 -3.484 -1.244 9.881 1.00 0.00 O ATOM 289 CB ILE A 20 -1.145 -0.094 10.579 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.850 -0.249 11.923 1.00 0.00 C ATOM 291 CG2 ILE A 20 -1.912 0.910 9.719 1.00 0.00 C ATOM 292 CD1 ILE A 20 -1.147 -1.326 12.751 1.00 0.00 C ATOM 0 H ILE A 20 -0.289 -0.308 8.254 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.591 -2.181 10.486 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.128 0.264 10.742 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.843 0.699 12.460 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.894 -0.519 11.768 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.947 1.873 10.228 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.409 1.025 8.759 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.927 0.549 9.556 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.652 -1.435 13.711 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.178 -2.275 12.215 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.109 -1.037 12.918 1.00 0.00 H new ATOM 304 N TRP A 21 -2.680 -3.105 9.037 1.00 0.00 N ATOM 305 CA TRP A 21 -4.055 -3.606 8.764 1.00 0.00 C ATOM 306 C TRP A 21 -4.901 -3.501 10.035 1.00 0.00 C ATOM 307 O TRP A 21 -5.492 -2.454 10.243 1.00 0.00 O ATOM 308 CB TRP A 21 -4.026 -5.069 8.297 1.00 0.00 C ATOM 309 CG TRP A 21 -2.826 -5.805 8.825 1.00 0.00 C ATOM 310 CD1 TRP A 21 -2.265 -6.871 8.210 1.00 0.00 C ATOM 311 CD2 TRP A 21 -2.042 -5.584 10.045 1.00 0.00 C ATOM 312 NE1 TRP A 21 -1.193 -7.315 8.960 1.00 0.00 N ATOM 313 CE2 TRP A 21 -1.013 -6.556 10.097 1.00 0.00 C ATOM 314 CE3 TRP A 21 -2.113 -4.648 11.094 1.00 0.00 C ATOM 315 CZ2 TRP A 21 -0.096 -6.601 11.148 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.192 -4.690 12.153 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.186 -5.664 12.180 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.943 -4.468 10.777 1.00 0.00 O ATOM 0 H TRP A 21 -1.922 -3.732 8.766 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.490 -2.996 7.972 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.934 -5.573 8.627 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.021 -5.102 7.208 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -2.601 -7.306 7.280 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.606 -8.108 8.704 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.883 -3.891 11.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.677 -7.355 11.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.260 -3.966 12.952 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.519 -5.691 12.998 1.00 0.00 H new TER 329 TRP A 21