USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=4 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 180:sc= -0.828 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0156 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.627 X(o=-0.63,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.734 -2.770 -3.454 1.00 0.00 N ATOM 2 CA CYS A 1 6.773 -1.713 -3.879 1.00 0.00 C ATOM 3 C CYS A 1 6.078 -2.147 -5.171 1.00 0.00 C ATOM 4 O CYS A 1 6.663 -2.131 -6.236 1.00 0.00 O ATOM 5 CB CYS A 1 7.528 -0.404 -4.121 1.00 0.00 C ATOM 6 SG CYS A 1 7.046 0.812 -2.870 1.00 0.00 S ATOM 0 H1 CYS A 1 8.207 -2.476 -2.576 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.221 -3.660 -3.290 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.445 -2.913 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 1 6.028 -1.563 -3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.603 -0.579 -4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.306 -0.023 -5.118 1.00 0.00 H new ATOM 13 N SER A 2 4.835 -2.533 -5.088 1.00 0.00 N ATOM 14 CA SER A 2 4.109 -2.966 -6.314 1.00 0.00 C ATOM 15 C SER A 2 2.600 -2.941 -6.061 1.00 0.00 C ATOM 16 O SER A 2 2.021 -3.908 -5.606 1.00 0.00 O ATOM 17 CB SER A 2 4.539 -4.385 -6.687 1.00 0.00 C ATOM 18 OG SER A 2 5.766 -4.688 -6.038 1.00 0.00 O ATOM 0 H SER A 2 4.292 -2.567 -4.226 1.00 0.00 H new ATOM 0 HA SER A 2 4.347 -2.285 -7.131 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.771 -5.100 -6.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.655 -4.470 -7.767 1.00 0.00 H new ATOM 0 HG SER A 2 6.045 -5.598 -6.273 1.00 0.00 H new ATOM 24 N CYS A 3 1.957 -1.845 -6.359 1.00 0.00 N ATOM 25 CA CYS A 3 0.484 -1.760 -6.145 1.00 0.00 C ATOM 26 C CYS A 3 -0.161 -1.139 -7.391 1.00 0.00 C ATOM 27 O CYS A 3 0.501 -0.507 -8.191 1.00 0.00 O ATOM 28 CB CYS A 3 0.196 -0.892 -4.909 1.00 0.00 C ATOM 29 SG CYS A 3 -1.532 -0.348 -4.909 1.00 0.00 S ATOM 0 H CYS A 3 2.389 -1.004 -6.742 1.00 0.00 H new ATOM 0 HA CYS A 3 0.069 -2.754 -5.980 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.406 -1.459 -4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.857 -0.025 -4.903 1.00 0.00 H new ATOM 34 N SER A 4 -1.445 -1.309 -7.561 1.00 0.00 N ATOM 35 CA SER A 4 -2.121 -0.721 -8.752 1.00 0.00 C ATOM 36 C SER A 4 -1.902 0.790 -8.756 1.00 0.00 C ATOM 37 O SER A 4 -1.372 1.352 -9.694 1.00 0.00 O ATOM 38 CB SER A 4 -3.618 -1.021 -8.691 1.00 0.00 C ATOM 39 OG SER A 4 -4.316 -0.098 -9.518 1.00 0.00 O ATOM 0 H SER A 4 -2.053 -1.828 -6.928 1.00 0.00 H new ATOM 0 HA SER A 4 -1.705 -1.155 -9.661 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.810 -2.041 -9.023 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.974 -0.948 -7.663 1.00 0.00 H new ATOM 0 HG SER A 4 -5.277 -0.289 -9.482 1.00 0.00 H new ATOM 45 N SER A 5 -2.297 1.448 -7.705 1.00 0.00 N ATOM 46 CA SER A 5 -2.107 2.923 -7.630 1.00 0.00 C ATOM 47 C SER A 5 -1.609 3.283 -6.220 1.00 0.00 C ATOM 48 O SER A 5 -2.264 3.008 -5.234 1.00 0.00 O ATOM 49 CB SER A 5 -3.439 3.623 -7.921 1.00 0.00 C ATOM 50 OG SER A 5 -3.801 4.442 -6.815 1.00 0.00 O ATOM 0 H SER A 5 -2.745 1.027 -6.891 1.00 0.00 H new ATOM 0 HA SER A 5 -1.374 3.250 -8.367 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.353 4.230 -8.823 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.217 2.883 -8.108 1.00 0.00 H new ATOM 0 HG SER A 5 -4.652 4.889 -7.004 1.00 0.00 H new ATOM 56 N LEU A 6 -0.444 3.870 -6.114 1.00 0.00 N ATOM 57 CA LEU A 6 0.110 4.216 -4.765 1.00 0.00 C ATOM 58 C LEU A 6 -0.864 5.102 -3.964 1.00 0.00 C ATOM 59 O LEU A 6 -0.707 5.268 -2.770 1.00 0.00 O ATOM 60 CB LEU A 6 1.444 4.952 -4.930 1.00 0.00 C ATOM 61 CG LEU A 6 2.589 3.941 -4.831 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.595 3.044 -6.070 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.922 4.687 -4.735 1.00 0.00 C ATOM 0 H LEU A 6 0.150 4.126 -6.903 1.00 0.00 H new ATOM 0 HA LEU A 6 0.258 3.287 -4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.475 5.463 -5.893 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.550 5.716 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 6 2.450 3.326 -3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.412 2.326 -5.995 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.647 2.510 -6.137 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.731 3.656 -6.962 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.738 3.967 -4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.058 5.304 -5.623 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.921 5.322 -3.849 1.00 0.00 H new ATOM 75 N MET A 7 -1.852 5.686 -4.592 1.00 0.00 N ATOM 76 CA MET A 7 -2.795 6.564 -3.835 1.00 0.00 C ATOM 77 C MET A 7 -3.916 5.729 -3.196 1.00 0.00 C ATOM 78 O MET A 7 -4.718 6.239 -2.438 1.00 0.00 O ATOM 79 CB MET A 7 -3.405 7.599 -4.787 1.00 0.00 C ATOM 80 CG MET A 7 -4.563 8.320 -4.093 1.00 0.00 C ATOM 81 SD MET A 7 -4.557 10.066 -4.568 1.00 0.00 S ATOM 82 CE MET A 7 -3.349 10.632 -3.345 1.00 0.00 C ATOM 0 H MET A 7 -2.046 5.594 -5.589 1.00 0.00 H new ATOM 0 HA MET A 7 -2.243 7.071 -3.043 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.646 8.319 -5.091 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.760 7.109 -5.693 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.511 7.860 -4.371 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.468 8.226 -3.011 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.190 11.704 -3.460 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.723 10.426 -2.342 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.406 10.107 -3.496 1.00 0.00 H new ATOM 92 N ASP A 8 -3.986 4.458 -3.487 1.00 0.00 N ATOM 93 CA ASP A 8 -5.062 3.616 -2.883 1.00 0.00 C ATOM 94 C ASP A 8 -4.904 3.595 -1.361 1.00 0.00 C ATOM 95 O ASP A 8 -4.256 4.444 -0.781 1.00 0.00 O ATOM 96 CB ASP A 8 -4.970 2.183 -3.418 1.00 0.00 C ATOM 97 CG ASP A 8 -6.369 1.568 -3.475 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.305 2.298 -3.756 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.482 0.377 -3.235 1.00 0.00 O ATOM 0 H ASP A 8 -3.349 3.967 -4.114 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.031 4.039 -3.147 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.520 2.183 -4.411 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.324 1.585 -2.775 1.00 0.00 H new ATOM 104 N LYS A 9 -5.494 2.629 -0.709 1.00 0.00 N ATOM 105 CA LYS A 9 -5.381 2.548 0.779 1.00 0.00 C ATOM 106 C LYS A 9 -4.738 1.210 1.184 1.00 0.00 C ATOM 107 O LYS A 9 -3.584 1.160 1.556 1.00 0.00 O ATOM 108 CB LYS A 9 -6.775 2.677 1.411 1.00 0.00 C ATOM 109 CG LYS A 9 -7.582 3.787 0.709 1.00 0.00 C ATOM 110 CD LYS A 9 -6.831 5.124 0.774 1.00 0.00 C ATOM 111 CE LYS A 9 -6.173 5.290 2.148 1.00 0.00 C ATOM 112 NZ LYS A 9 -6.132 6.736 2.507 1.00 0.00 N ATOM 0 H LYS A 9 -6.050 1.891 -1.142 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.751 3.363 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.306 1.728 1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.680 2.903 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.759 3.513 -0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.559 3.889 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.073 5.163 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.521 5.947 0.590 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.732 4.733 2.900 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.163 4.879 2.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.686 6.850 3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.581 7.255 1.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.101 7.113 2.539 1.00 0.00 H new ATOM 126 N GLU A 10 -5.467 0.123 1.126 1.00 0.00 N ATOM 127 CA GLU A 10 -4.883 -1.190 1.514 1.00 0.00 C ATOM 128 C GLU A 10 -3.858 -1.632 0.479 1.00 0.00 C ATOM 129 O GLU A 10 -2.875 -2.270 0.796 1.00 0.00 O ATOM 130 CB GLU A 10 -5.994 -2.233 1.592 1.00 0.00 C ATOM 131 CG GLU A 10 -6.466 -2.342 3.034 1.00 0.00 C ATOM 132 CD GLU A 10 -7.623 -3.338 3.125 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.514 -4.397 2.530 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.598 -3.025 3.788 1.00 0.00 O ATOM 0 H GLU A 10 -6.441 0.092 0.826 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.396 -1.090 2.484 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.823 -1.950 0.944 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.630 -3.198 1.240 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.644 -2.666 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.785 -1.365 3.397 1.00 0.00 H new ATOM 141 N CYS A 11 -4.071 -1.292 -0.757 1.00 0.00 N ATOM 142 CA CYS A 11 -3.098 -1.689 -1.803 1.00 0.00 C ATOM 143 C CYS A 11 -1.858 -0.810 -1.660 1.00 0.00 C ATOM 144 O CYS A 11 -0.844 -1.027 -2.294 1.00 0.00 O ATOM 145 CB CYS A 11 -3.727 -1.490 -3.184 1.00 0.00 C ATOM 146 SG CYS A 11 -2.566 -2.023 -4.463 1.00 0.00 S ATOM 0 H CYS A 11 -4.875 -0.758 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.823 -2.738 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.653 -2.061 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.987 -0.441 -3.329 1.00 0.00 H new ATOM 151 N VAL A 12 -1.946 0.187 -0.826 1.00 0.00 N ATOM 152 CA VAL A 12 -0.801 1.106 -0.615 1.00 0.00 C ATOM 153 C VAL A 12 0.158 0.528 0.438 1.00 0.00 C ATOM 154 O VAL A 12 1.356 0.684 0.340 1.00 0.00 O ATOM 155 CB VAL A 12 -1.358 2.453 -0.150 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.264 3.272 0.516 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.903 3.214 -1.357 1.00 0.00 C ATOM 0 H VAL A 12 -2.776 0.405 -0.275 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.241 1.232 -1.541 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.157 2.281 0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.673 4.228 0.842 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.123 2.729 1.379 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.544 3.447 -0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.301 4.175 -1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.100 3.379 -2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.697 2.632 -1.826 1.00 0.00 H new ATOM 167 N TYR A 13 -0.354 -0.134 1.442 1.00 0.00 N ATOM 168 CA TYR A 13 0.536 -0.706 2.492 1.00 0.00 C ATOM 169 C TYR A 13 1.627 -1.567 1.850 1.00 0.00 C ATOM 170 O TYR A 13 2.660 -1.817 2.438 1.00 0.00 O ATOM 171 CB TYR A 13 -0.298 -1.575 3.434 1.00 0.00 C ATOM 172 CG TYR A 13 -1.503 -0.800 3.905 1.00 0.00 C ATOM 173 CD1 TYR A 13 -1.453 0.598 3.978 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.671 -1.478 4.271 1.00 0.00 C ATOM 175 CE1 TYR A 13 -2.572 1.316 4.417 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.790 -0.760 4.709 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.740 0.638 4.783 1.00 0.00 C ATOM 178 OH TYR A 13 -4.842 1.345 5.216 1.00 0.00 O ATOM 0 H TYR A 13 -1.351 -0.303 1.579 1.00 0.00 H new ATOM 0 HA TYR A 13 1.004 0.108 3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.615 -2.483 2.922 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.304 -1.884 4.288 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.552 1.122 3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.709 -2.556 4.216 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.534 2.394 4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.692 -1.284 4.990 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.568 0.722 5.429 1.00 0.00 H new ATOM 188 N PHE A 14 1.397 -2.042 0.660 1.00 0.00 N ATOM 189 CA PHE A 14 2.410 -2.907 -0.008 1.00 0.00 C ATOM 190 C PHE A 14 3.656 -2.099 -0.389 1.00 0.00 C ATOM 191 O PHE A 14 4.750 -2.624 -0.434 1.00 0.00 O ATOM 192 CB PHE A 14 1.787 -3.523 -1.256 1.00 0.00 C ATOM 193 CG PHE A 14 0.489 -4.183 -0.869 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.365 -4.787 0.389 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.592 -4.192 -1.758 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.837 -5.400 0.757 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.795 -4.806 -1.389 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.917 -5.410 -0.131 1.00 0.00 C ATOM 0 H PHE A 14 0.550 -1.869 0.119 1.00 0.00 H new ATOM 0 HA PHE A 14 2.718 -3.692 0.683 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.611 -2.755 -2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.466 -4.253 -1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.199 -4.779 1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.498 -3.726 -2.728 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.931 -5.866 1.727 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.629 -4.814 -2.075 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.845 -5.883 0.153 1.00 0.00 H new ATOM 208 N CYS A 15 3.509 -0.832 -0.667 1.00 0.00 N ATOM 209 CA CYS A 15 4.696 -0.011 -1.047 1.00 0.00 C ATOM 210 C CYS A 15 5.461 0.443 0.208 1.00 0.00 C ATOM 211 O CYS A 15 6.143 1.449 0.187 1.00 0.00 O ATOM 212 CB CYS A 15 4.234 1.219 -1.829 1.00 0.00 C ATOM 213 SG CYS A 15 5.161 1.330 -3.380 1.00 0.00 S ATOM 0 H CYS A 15 2.621 -0.330 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 15 5.359 -0.618 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.166 1.152 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.388 2.120 -1.235 1.00 0.00 H new ATOM 218 N HIS A 16 5.365 -0.284 1.294 1.00 0.00 N ATOM 219 CA HIS A 16 6.099 0.116 2.531 1.00 0.00 C ATOM 220 C HIS A 16 5.364 1.266 3.226 1.00 0.00 C ATOM 221 O HIS A 16 5.975 2.187 3.730 1.00 0.00 O ATOM 222 CB HIS A 16 7.514 0.568 2.161 1.00 0.00 C ATOM 223 CG HIS A 16 8.506 -0.089 3.079 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.875 0.051 2.910 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.345 -0.894 4.180 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.478 -0.654 3.886 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.591 -1.249 4.688 1.00 0.00 N ATOM 0 H HIS A 16 4.810 -1.136 1.376 1.00 0.00 H new ATOM 0 HA HIS A 16 6.151 -0.737 3.207 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.732 0.306 1.126 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.593 1.652 2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.395 -1.205 4.590 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.549 -0.729 4.006 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.785 -1.837 5.498 1.00 0.00 H new ATOM 235 N LEU A 17 4.058 1.227 3.256 1.00 0.00 N ATOM 236 CA LEU A 17 3.296 2.315 3.908 1.00 0.00 C ATOM 237 C LEU A 17 2.736 1.825 5.245 1.00 0.00 C ATOM 238 O LEU A 17 1.539 1.747 5.437 1.00 0.00 O ATOM 239 CB LEU A 17 2.148 2.710 2.993 1.00 0.00 C ATOM 240 CG LEU A 17 2.695 3.356 1.715 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.777 4.375 2.076 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.297 2.278 0.811 1.00 0.00 C ATOM 0 H LEU A 17 3.490 0.482 2.853 1.00 0.00 H new ATOM 0 HA LEU A 17 3.947 3.170 4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.554 1.831 2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.485 3.406 3.507 1.00 0.00 H new ATOM 0 HG LEU A 17 1.882 3.858 1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.164 4.833 1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.351 5.147 2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.588 3.873 2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.685 2.740 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.108 1.773 1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.528 1.552 0.548 1.00 0.00 H new ATOM 254 N ASP A 18 3.596 1.505 6.171 1.00 0.00 N ATOM 255 CA ASP A 18 3.135 1.026 7.504 1.00 0.00 C ATOM 256 C ASP A 18 1.930 0.092 7.345 1.00 0.00 C ATOM 257 O ASP A 18 0.807 0.465 7.621 1.00 0.00 O ATOM 258 CB ASP A 18 2.739 2.231 8.359 1.00 0.00 C ATOM 259 CG ASP A 18 1.528 2.927 7.734 1.00 0.00 C ATOM 260 OD1 ASP A 18 1.719 3.664 6.781 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.430 2.711 8.220 1.00 0.00 O ATOM 0 H ASP A 18 4.609 1.555 6.060 1.00 0.00 H new ATOM 0 HA ASP A 18 3.943 0.477 7.987 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.503 1.908 9.373 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.574 2.928 8.433 1.00 0.00 H new ATOM 266 N ILE A 19 2.149 -1.118 6.901 1.00 0.00 N ATOM 267 CA ILE A 19 1.012 -2.065 6.730 1.00 0.00 C ATOM 268 C ILE A 19 0.417 -2.420 8.097 1.00 0.00 C ATOM 269 O ILE A 19 0.401 -3.568 8.495 1.00 0.00 O ATOM 270 CB ILE A 19 1.526 -3.338 6.058 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.480 -4.064 7.008 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.272 -2.977 4.773 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.099 -5.542 7.086 1.00 0.00 C ATOM 0 H ILE A 19 3.065 -1.489 6.650 1.00 0.00 H new ATOM 0 HA ILE A 19 0.241 -1.600 6.115 1.00 0.00 H new ATOM 0 HB ILE A 19 0.682 -3.985 5.818 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.507 -3.961 6.657 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.435 -3.614 8.000 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.637 -3.887 4.296 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.596 -2.458 4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.115 -2.329 5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.780 -6.058 7.763 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.078 -5.636 7.457 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.167 -5.988 6.094 1.00 0.00 H new ATOM 285 N ILE A 20 -0.070 -1.452 8.825 1.00 0.00 N ATOM 286 CA ILE A 20 -0.649 -1.749 10.158 1.00 0.00 C ATOM 287 C ILE A 20 -2.070 -2.300 10.004 1.00 0.00 C ATOM 288 O ILE A 20 -3.027 -1.689 10.437 1.00 0.00 O ATOM 289 CB ILE A 20 -0.687 -0.456 10.967 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.236 -0.734 12.361 1.00 0.00 C ATOM 291 CG2 ILE A 20 -1.588 0.559 10.262 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.391 -1.814 13.041 1.00 0.00 C ATOM 0 H ILE A 20 -0.090 -0.470 8.551 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.039 -2.495 10.667 1.00 0.00 H new ATOM 0 HB ILE A 20 0.323 -0.056 11.050 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.224 0.179 12.956 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.275 -1.058 12.296 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.616 1.483 10.839 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.195 0.765 9.266 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.596 0.153 10.177 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.786 -2.011 14.038 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.426 -2.729 12.450 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.641 -1.472 13.120 1.00 0.00 H new ATOM 304 N TRP A 21 -2.225 -3.450 9.398 1.00 0.00 N ATOM 305 CA TRP A 21 -3.596 -4.012 9.240 1.00 0.00 C ATOM 306 C TRP A 21 -4.301 -4.032 10.597 1.00 0.00 C ATOM 307 O TRP A 21 -4.251 -5.059 11.255 1.00 0.00 O ATOM 308 CB TRP A 21 -3.544 -5.439 8.677 1.00 0.00 C ATOM 309 CG TRP A 21 -2.261 -6.139 9.030 1.00 0.00 C ATOM 310 CD1 TRP A 21 -1.721 -7.140 8.295 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.360 -5.947 10.171 1.00 0.00 C ATOM 312 NE1 TRP A 21 -0.554 -7.566 8.898 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.288 -6.865 10.055 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.361 -5.076 11.279 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.738 -6.919 11.000 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -0.330 -5.129 12.230 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.718 -6.050 12.091 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.879 -3.019 10.957 1.00 0.00 O ATOM 0 H TRP A 21 -1.470 -4.016 9.011 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.146 -3.381 8.541 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.387 -6.012 9.063 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.652 -5.405 7.593 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -2.137 -7.541 7.383 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.040 -8.310 8.531 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.162 -4.361 11.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.543 -7.630 10.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -0.344 -4.456 13.074 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.508 -6.087 12.827 1.00 0.00 H new TER 329 TRP A 21