USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 168 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0512 X(o=-0.051,f=0) USER MOD Single : A 3 THR OG1 : rot 6:sc= 0.799 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0526 (180deg=-0.446) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.453 -22.843 -1.012 1.00 0.00 N ATOM 2 CA LYS A 1 1.207 -21.607 -1.133 1.00 0.00 C ATOM 3 C LYS A 1 0.380 -20.452 -0.565 1.00 0.00 C ATOM 4 O LYS A 1 -0.561 -19.984 -1.204 1.00 0.00 O ATOM 5 CB LYS A 1 1.652 -21.391 -2.581 1.00 0.00 C ATOM 6 CG LYS A 1 3.115 -21.795 -2.771 1.00 0.00 C ATOM 7 CD LYS A 1 3.664 -21.260 -4.096 1.00 0.00 C ATOM 8 CE LYS A 1 4.084 -19.795 -3.964 1.00 0.00 C ATOM 9 NZ LYS A 1 4.476 -19.247 -5.281 1.00 0.00 N ATOM 0 H1 LYS A 1 1.013 -23.630 -1.397 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.244 -23.025 -0.010 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.438 -22.760 -1.542 1.00 0.00 H new ATOM 0 HA LYS A 1 2.124 -21.661 -0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.020 -21.975 -3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.522 -20.343 -2.853 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.712 -21.411 -1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.202 -22.881 -2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.519 -21.860 -4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.906 -21.356 -4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.262 -19.211 -3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.917 -19.711 -3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.758 -18.252 -5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.275 -19.794 -5.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.671 -19.309 -5.936 1.00 0.00 H new ATOM 19 N ASN A 2 0.762 -20.025 0.630 1.00 0.00 N ATOM 20 CA ASN A 2 0.067 -18.934 1.292 1.00 0.00 C ATOM 21 C ASN A 2 1.070 -17.830 1.635 1.00 0.00 C ATOM 22 O ASN A 2 1.439 -17.662 2.797 1.00 0.00 O ATOM 23 CB ASN A 2 -0.583 -19.404 2.595 1.00 0.00 C ATOM 24 CG ASN A 2 -1.787 -20.304 2.313 1.00 0.00 C ATOM 25 OD1 ASN A 2 -2.934 -19.892 2.382 1.00 0.00 O ATOM 26 ND2 ASN A 2 -1.465 -21.555 1.991 1.00 0.00 N ATOM 0 H ASN A 2 1.544 -20.415 1.157 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.705 -18.567 0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.148 -19.946 3.195 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.899 -18.540 3.180 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.198 -22.233 1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.485 -21.835 1.951 1.00 0.00 H new ATOM 32 N THR A 3 1.483 -17.108 0.604 1.00 0.00 N ATOM 33 CA THR A 3 2.436 -16.026 0.782 1.00 0.00 C ATOM 34 C THR A 3 2.214 -14.940 -0.273 1.00 0.00 C ATOM 35 O THR A 3 2.896 -14.917 -1.297 1.00 0.00 O ATOM 36 CB THR A 3 3.843 -16.625 0.751 1.00 0.00 C ATOM 37 OG1 THR A 3 3.992 -17.228 2.034 1.00 0.00 O ATOM 38 CG2 THR A 3 4.935 -15.553 0.714 1.00 0.00 C ATOM 0 H THR A 3 1.175 -17.251 -0.358 1.00 0.00 H new ATOM 0 HA THR A 3 2.299 -15.533 1.744 1.00 0.00 H new ATOM 0 HB THR A 3 3.942 -17.274 -0.119 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.141 -17.181 2.518 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.914 -16.032 0.693 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.812 -14.939 -0.178 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.858 -14.924 1.601 1.00 0.00 H new ATOM 46 N ALA A 4 1.259 -14.069 0.012 1.00 0.00 N ATOM 47 CA ALA A 4 0.938 -12.983 -0.900 1.00 0.00 C ATOM 48 C ALA A 4 1.335 -11.652 -0.260 1.00 0.00 C ATOM 49 O ALA A 4 1.738 -10.720 -0.956 1.00 0.00 O ATOM 50 CB ALA A 4 -0.548 -13.039 -1.257 1.00 0.00 C ATOM 0 H ALA A 4 0.696 -14.092 0.862 1.00 0.00 H new ATOM 0 HA ALA A 4 1.500 -13.082 -1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.789 -12.225 -1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.772 -13.993 -1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.144 -12.939 -0.350 1.00 0.00 H new ATOM 56 N GLY A 5 1.210 -11.603 1.058 1.00 0.00 N ATOM 57 CA GLY A 5 1.551 -10.401 1.799 1.00 0.00 C ATOM 58 C GLY A 5 2.894 -9.834 1.335 1.00 0.00 C ATOM 59 O GLY A 5 3.106 -8.622 1.370 1.00 0.00 O ATOM 0 H GLY A 5 0.877 -12.377 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.770 -9.653 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.596 -10.627 2.864 1.00 0.00 H new ATOM 63 N GLU A 6 3.767 -10.736 0.911 1.00 0.00 N ATOM 64 CA GLU A 6 5.083 -10.340 0.441 1.00 0.00 C ATOM 65 C GLU A 6 4.958 -9.297 -0.671 1.00 0.00 C ATOM 66 O GLU A 6 5.914 -8.581 -0.967 1.00 0.00 O ATOM 67 CB GLU A 6 5.884 -11.555 -0.035 1.00 0.00 C ATOM 68 CG GLU A 6 7.125 -11.767 0.835 1.00 0.00 C ATOM 69 CD GLU A 6 8.343 -11.063 0.232 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.612 -9.899 0.563 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.021 -11.770 -0.607 1.00 0.00 O ATOM 0 H GLU A 6 3.588 -11.740 0.883 1.00 0.00 H new ATOM 0 HA GLU A 6 5.625 -9.892 1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.256 -12.445 -0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.183 -11.414 -1.074 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.940 -11.385 1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.328 -12.834 0.932 1.00 0.00 H new ATOM 77 N MET A 7 3.772 -9.243 -1.258 1.00 0.00 N ATOM 78 CA MET A 7 3.509 -8.299 -2.331 1.00 0.00 C ATOM 79 C MET A 7 2.769 -7.068 -1.809 1.00 0.00 C ATOM 80 O MET A 7 3.354 -5.994 -1.683 1.00 0.00 O ATOM 81 CB MET A 7 2.670 -8.980 -3.416 1.00 0.00 C ATOM 82 CG MET A 7 3.562 -9.688 -4.437 1.00 0.00 C ATOM 83 SD MET A 7 2.585 -10.228 -5.829 1.00 0.00 S ATOM 84 CE MET A 7 3.871 -10.423 -7.053 1.00 0.00 C ATOM 0 H MET A 7 2.981 -9.838 -1.011 1.00 0.00 H new ATOM 0 HA MET A 7 4.463 -7.975 -2.747 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.993 -9.701 -2.958 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.051 -8.238 -3.921 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.349 -9.014 -4.774 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.053 -10.543 -3.973 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.431 -10.759 -7.992 1.00 0.00 H new ATOM 0 HE2 MET A 7 4.373 -9.468 -7.208 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.594 -11.161 -6.707 1.00 0.00 H new ATOM 92 N ALA A 8 1.491 -7.264 -1.519 1.00 0.00 N ATOM 93 CA ALA A 8 0.663 -6.182 -1.013 1.00 0.00 C ATOM 94 C ALA A 8 1.327 -5.573 0.225 1.00 0.00 C ATOM 95 O ALA A 8 1.028 -4.442 0.600 1.00 0.00 O ATOM 96 CB ALA A 8 -0.744 -6.708 -0.721 1.00 0.00 C ATOM 0 H ALA A 8 1.008 -8.156 -1.625 1.00 0.00 H new ATOM 0 HA ALA A 8 0.567 -5.392 -1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.364 -5.896 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.183 -7.102 -1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.688 -7.501 0.025 1.00 0.00 H new ATOM 102 N GLY A 9 2.215 -6.353 0.823 1.00 0.00 N ATOM 103 CA GLY A 9 2.924 -5.906 2.010 1.00 0.00 C ATOM 104 C GLY A 9 3.895 -4.771 1.674 1.00 0.00 C ATOM 105 O GLY A 9 4.121 -3.882 2.492 1.00 0.00 O ATOM 0 H GLY A 9 2.460 -7.292 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.209 -5.567 2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.472 -6.741 2.447 1.00 0.00 H new ATOM 109 N ALA A 10 4.441 -4.840 0.469 1.00 0.00 N ATOM 110 CA ALA A 10 5.381 -3.829 0.015 1.00 0.00 C ATOM 111 C ALA A 10 4.627 -2.749 -0.762 1.00 0.00 C ATOM 112 O ALA A 10 5.124 -1.636 -0.926 1.00 0.00 O ATOM 113 CB ALA A 10 6.478 -4.492 -0.822 1.00 0.00 C ATOM 0 H ALA A 10 4.251 -5.580 -0.207 1.00 0.00 H new ATOM 0 HA ALA A 10 5.865 -3.346 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.184 -3.734 -1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.003 -5.230 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.030 -4.985 -1.685 1.00 0.00 H new ATOM 119 N PHE A 11 3.438 -3.115 -1.219 1.00 0.00 N ATOM 120 CA PHE A 11 2.611 -2.190 -1.975 1.00 0.00 C ATOM 121 C PHE A 11 1.962 -1.156 -1.053 1.00 0.00 C ATOM 122 O PHE A 11 1.836 0.012 -1.417 1.00 0.00 O ATOM 123 CB PHE A 11 1.512 -3.018 -2.645 1.00 0.00 C ATOM 124 CG PHE A 11 2.038 -4.149 -3.530 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.367 -4.234 -3.808 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.177 -5.071 -4.040 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.855 -5.283 -4.631 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.665 -6.120 -4.863 1.00 0.00 C ATOM 129 CZ PHE A 11 2.993 -6.205 -5.141 1.00 0.00 C ATOM 0 H PHE A 11 3.028 -4.039 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 11 3.221 -1.656 -2.704 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.870 -3.443 -1.873 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.890 -2.357 -3.249 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.051 -3.503 -3.403 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.122 -5.005 -3.819 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.910 -5.349 -4.852 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.981 -6.851 -5.268 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.364 -7.004 -5.766 1.00 0.00 H new ATOM 138 N VAL A 12 1.568 -1.622 0.123 1.00 0.00 N ATOM 139 CA VAL A 12 0.937 -0.751 1.100 1.00 0.00 C ATOM 140 C VAL A 12 1.728 0.554 1.200 1.00 0.00 C ATOM 141 O VAL A 12 1.145 1.627 1.347 1.00 0.00 O ATOM 142 CB VAL A 12 0.807 -1.476 2.440 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.479 -2.301 2.496 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.033 -2.352 2.711 1.00 0.00 C ATOM 0 H VAL A 12 1.674 -2.592 0.421 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.075 -0.494 0.786 1.00 0.00 H new ATOM 0 HB VAL A 12 0.754 -0.721 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.546 -2.806 3.460 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.339 -1.643 2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.470 -3.043 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.915 -2.856 3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.131 -3.095 1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.927 -1.729 2.736 1.00 0.00 H new ATOM 154 N ALA A 13 3.043 0.421 1.116 1.00 0.00 N ATOM 155 CA ALA A 13 3.919 1.576 1.195 1.00 0.00 C ATOM 156 C ALA A 13 3.789 2.399 -0.088 1.00 0.00 C ATOM 157 O ALA A 13 3.476 3.588 -0.039 1.00 0.00 O ATOM 158 CB ALA A 13 5.355 1.112 1.447 1.00 0.00 C ATOM 0 H ALA A 13 3.523 -0.471 0.994 1.00 0.00 H new ATOM 0 HA ALA A 13 3.633 2.218 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.013 1.979 1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.399 0.558 2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.678 0.467 0.630 1.00 0.00 H new ATOM 164 N VAL A 14 4.035 1.734 -1.207 1.00 0.00 N ATOM 165 CA VAL A 14 3.950 2.389 -2.502 1.00 0.00 C ATOM 166 C VAL A 14 2.623 3.145 -2.599 1.00 0.00 C ATOM 167 O VAL A 14 2.497 4.085 -3.381 1.00 0.00 O ATOM 168 CB VAL A 14 4.134 1.362 -3.620 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.980 2.015 -4.995 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.486 0.655 -3.497 1.00 0.00 C ATOM 0 H VAL A 14 4.293 0.748 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 14 4.751 3.120 -2.614 1.00 0.00 H new ATOM 0 HB VAL A 14 3.352 0.610 -3.517 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.116 1.263 -5.772 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.985 2.451 -5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.730 2.797 -5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.592 -0.070 -4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.288 1.390 -3.562 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.542 0.141 -2.537 1.00 0.00 H new ATOM 180 N PHE A 15 1.668 2.708 -1.790 1.00 0.00 N ATOM 181 CA PHE A 15 0.357 3.332 -1.774 1.00 0.00 C ATOM 182 C PHE A 15 0.326 4.518 -0.808 1.00 0.00 C ATOM 183 O PHE A 15 -0.084 5.616 -1.181 1.00 0.00 O ATOM 184 CB PHE A 15 -0.638 2.272 -1.296 1.00 0.00 C ATOM 185 CG PHE A 15 -1.959 2.846 -0.783 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.897 3.287 -1.664 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.198 2.916 0.554 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.124 3.819 -1.188 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.425 3.448 1.030 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.363 3.889 0.149 1.00 0.00 C ATOM 0 H PHE A 15 1.777 1.929 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 15 0.109 3.702 -2.769 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.846 1.587 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.175 1.686 -0.502 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.708 3.232 -2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.454 2.567 1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.868 4.168 -1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.614 3.503 2.092 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.296 4.294 0.511 1.00 0.00 H new ATOM 199 N LEU A 16 0.763 4.255 0.415 1.00 0.00 N ATOM 200 CA LEU A 16 0.789 5.286 1.438 1.00 0.00 C ATOM 201 C LEU A 16 1.763 6.389 1.018 1.00 0.00 C ATOM 202 O LEU A 16 1.420 7.570 1.049 1.00 0.00 O ATOM 203 CB LEU A 16 1.104 4.677 2.805 1.00 0.00 C ATOM 204 CG LEU A 16 1.103 5.646 3.988 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.267 6.309 4.153 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.559 4.948 5.271 1.00 0.00 C ATOM 0 H LEU A 16 1.102 3.343 0.720 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.193 5.747 1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.378 3.889 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.083 4.201 2.752 1.00 0.00 H new ATOM 0 HG LEU A 16 1.822 6.438 3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.240 6.993 5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.515 6.863 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.023 5.543 4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.549 5.660 6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.884 4.123 5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.570 4.563 5.136 1.00 0.00 H new ATOM 217 N LEU A 17 2.959 5.965 0.636 1.00 0.00 N ATOM 218 CA LEU A 17 3.984 6.903 0.210 1.00 0.00 C ATOM 219 C LEU A 17 3.449 7.748 -0.947 1.00 0.00 C ATOM 220 O LEU A 17 3.857 8.895 -1.124 1.00 0.00 O ATOM 221 CB LEU A 17 5.284 6.164 -0.117 1.00 0.00 C ATOM 222 CG LEU A 17 5.941 6.523 -1.451 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.505 7.945 -1.420 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.005 5.491 -1.833 1.00 0.00 C ATOM 0 H LEU A 17 3.241 4.985 0.613 1.00 0.00 H new ATOM 0 HA LEU A 17 4.230 7.591 1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.000 6.358 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.082 5.093 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 17 5.176 6.498 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.966 8.174 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.698 8.652 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.253 8.023 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.457 5.769 -2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.775 5.459 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.542 4.508 -1.925 1.00 0.00 H new ATOM 235 N ALA A 18 2.542 7.148 -1.705 1.00 0.00 N ATOM 236 CA ALA A 18 1.946 7.831 -2.841 1.00 0.00 C ATOM 237 C ALA A 18 0.968 8.894 -2.336 1.00 0.00 C ATOM 238 O ALA A 18 0.894 9.989 -2.890 1.00 0.00 O ATOM 239 CB ALA A 18 1.274 6.807 -3.758 1.00 0.00 C ATOM 0 H ALA A 18 2.206 6.197 -1.555 1.00 0.00 H new ATOM 0 HA ALA A 18 2.711 8.340 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.827 7.320 -4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.018 6.093 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.498 6.278 -3.205 1.00 0.00 H new ATOM 245 N MET A 19 0.240 8.531 -1.289 1.00 0.00 N ATOM 246 CA MET A 19 -0.731 9.440 -0.702 1.00 0.00 C ATOM 247 C MET A 19 -0.052 10.434 0.242 1.00 0.00 C ATOM 248 O MET A 19 -0.714 11.285 0.832 1.00 0.00 O ATOM 249 CB MET A 19 -1.780 8.637 0.069 1.00 0.00 C ATOM 250 CG MET A 19 -3.163 8.785 -0.567 1.00 0.00 C ATOM 251 SD MET A 19 -4.420 8.794 0.700 1.00 0.00 S ATOM 252 CE MET A 19 -5.840 9.264 -0.276 1.00 0.00 C ATOM 0 H MET A 19 0.303 7.621 -0.833 1.00 0.00 H new ATOM 0 HA MET A 19 -1.208 10.001 -1.506 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.496 7.585 0.088 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.814 8.977 1.104 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.210 9.709 -1.144 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.342 7.965 -1.263 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.720 9.317 0.365 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.662 10.239 -0.731 1.00 0.00 H new ATOM 0 HE3 MET A 19 -6.005 8.523 -1.058 1.00 0.00 H new ATOM 260 N PHE A 20 1.261 10.292 0.355 1.00 0.00 N ATOM 261 CA PHE A 20 2.037 11.168 1.216 1.00 0.00 C ATOM 262 C PHE A 20 2.536 12.392 0.447 1.00 0.00 C ATOM 263 O PHE A 20 2.805 13.436 1.042 1.00 0.00 O ATOM 264 CB PHE A 20 3.241 10.361 1.705 1.00 0.00 C ATOM 265 CG PHE A 20 4.159 11.128 2.658 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.872 12.194 2.205 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.261 10.746 3.960 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.724 12.906 3.090 1.00 0.00 C ATOM 269 CE2 PHE A 20 5.112 11.459 4.845 1.00 0.00 C ATOM 270 CZ PHE A 20 5.826 12.523 4.391 1.00 0.00 C ATOM 0 H PHE A 20 1.807 9.583 -0.136 1.00 0.00 H new ATOM 0 HA PHE A 20 1.420 11.520 2.043 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.883 9.462 2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.821 10.035 0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.790 12.499 1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.694 9.900 4.320 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.291 13.752 2.730 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.192 11.156 5.879 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.475 13.064 5.064 1.00 0.00 H new ATOM 279 N TYR A 21 2.645 12.225 -0.862 1.00 0.00 N ATOM 280 CA TYR A 21 3.108 13.304 -1.719 1.00 0.00 C ATOM 281 C TYR A 21 2.325 14.592 -1.449 1.00 0.00 C ATOM 282 O TYR A 21 2.867 15.547 -0.895 1.00 0.00 O ATOM 283 CB TYR A 21 2.838 12.849 -3.154 1.00 0.00 C ATOM 284 CG TYR A 21 3.896 11.895 -3.714 1.00 0.00 C ATOM 285 CD1 TYR A 21 3.860 10.556 -3.386 1.00 0.00 C ATOM 286 CD2 TYR A 21 4.887 12.377 -4.545 1.00 0.00 C ATOM 287 CE1 TYR A 21 4.855 9.659 -3.913 1.00 0.00 C ATOM 288 CE2 TYR A 21 5.883 11.480 -5.071 1.00 0.00 C ATOM 289 CZ TYR A 21 5.818 10.165 -4.730 1.00 0.00 C ATOM 290 OH TYR A 21 6.759 9.318 -5.227 1.00 0.00 O ATOM 0 H TYR A 21 2.421 11.358 -1.351 1.00 0.00 H new ATOM 0 HA TYR A 21 4.163 13.512 -1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.865 12.359 -3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.778 13.727 -3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.085 10.180 -2.734 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.915 13.426 -4.800 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.837 8.608 -3.665 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.664 11.843 -5.722 1.00 0.00 H new ATOM 0 HH TYR A 21 7.382 9.818 -5.795 1.00 0.00 H new ATOM 299 N GLU A 22 1.064 14.576 -1.855 1.00 0.00 N ATOM 300 CA GLU A 22 0.201 15.730 -1.664 1.00 0.00 C ATOM 301 C GLU A 22 -1.202 15.281 -1.251 1.00 0.00 C ATOM 302 O GLU A 22 -2.147 16.066 -1.298 1.00 0.00 O ATOM 303 CB GLU A 22 0.152 16.591 -2.926 1.00 0.00 C ATOM 304 CG GLU A 22 1.329 17.569 -2.970 1.00 0.00 C ATOM 305 CD GLU A 22 1.268 18.446 -4.222 1.00 0.00 C ATOM 306 OE1 GLU A 22 0.623 19.506 -4.205 1.00 0.00 O ATOM 307 OE2 GLU A 22 1.920 17.993 -5.237 1.00 0.00 O ATOM 0 H GLU A 22 0.619 13.782 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 22 0.616 16.341 -0.862 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.173 15.951 -3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.787 17.145 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.317 18.198 -2.080 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.267 17.015 -2.955 1.00 0.00 H new ATOM 313 N GLY A 23 -1.293 14.020 -0.857 1.00 0.00 N ATOM 314 CA GLY A 23 -2.565 13.457 -0.436 1.00 0.00 C ATOM 315 C GLY A 23 -3.136 14.225 0.758 1.00 0.00 C ATOM 316 O GLY A 23 -4.255 14.734 0.696 1.00 0.00 O ATOM 0 H GLY A 23 -0.507 13.371 -0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.272 13.488 -1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.432 12.409 -0.169 1.00 0.00 H new ATOM 320 N LEU A 24 -2.343 14.286 1.816 1.00 0.00 N ATOM 321 CA LEU A 24 -2.755 14.984 3.023 1.00 0.00 C ATOM 322 C LEU A 24 -3.432 16.301 2.638 1.00 0.00 C ATOM 323 O LEU A 24 -4.540 16.588 3.087 1.00 0.00 O ATOM 324 CB LEU A 24 -1.569 15.157 3.973 1.00 0.00 C ATOM 325 CG LEU A 24 -0.325 15.821 3.381 1.00 0.00 C ATOM 326 CD1 LEU A 24 -0.419 17.345 3.478 1.00 0.00 C ATOM 327 CD2 LEU A 24 0.948 15.283 4.036 1.00 0.00 C ATOM 0 H LEU A 24 -1.416 13.863 1.864 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.490 14.395 3.572 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.898 15.746 4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.286 14.175 4.352 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.274 15.568 2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.478 17.793 3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.295 17.691 2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.507 17.638 4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.818 15.772 3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.920 15.486 5.107 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.015 14.207 3.872 1.00 0.00 H new ATOM 338 N LYS A 25 -2.737 17.067 1.810 1.00 0.00 N ATOM 339 CA LYS A 25 -3.257 18.348 1.359 1.00 0.00 C ATOM 340 C LYS A 25 -4.726 18.185 0.963 1.00 0.00 C ATOM 341 O LYS A 25 -5.028 17.776 -0.156 1.00 0.00 O ATOM 342 CB LYS A 25 -2.379 18.920 0.246 1.00 0.00 C ATOM 343 CG LYS A 25 -2.353 20.449 0.299 1.00 0.00 C ATOM 344 CD LYS A 25 -1.272 21.013 -0.625 1.00 0.00 C ATOM 345 CE LYS A 25 -0.002 21.349 0.159 1.00 0.00 C ATOM 346 NZ LYS A 25 0.753 20.116 0.478 1.00 0.00 N ATOM 0 H LYS A 25 -1.818 16.826 1.439 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.223 19.080 2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.365 18.532 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.755 18.593 -0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.327 20.843 0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.169 20.778 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.041 20.288 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.644 21.909 -1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.624 22.025 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.263 21.871 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.717 20.367 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.274 19.605 1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.799 19.509 -0.365 1.00 0.00 H new TER 356 LYS A 25