USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 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+ 157:sc= 0.0199 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.851 K(o=-0.85,f=-4.2!) USER MOD Single : A 3 THR OG1 : rot 75:sc= 1.02 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= -0.146 USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= -1.02 (180deg=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.837 -16.914 -0.737 1.00 0.00 N ATOM 2 CA LYS A 1 -1.796 -17.295 -1.676 1.00 0.00 C ATOM 3 C LYS A 1 -0.443 -17.285 -0.961 1.00 0.00 C ATOM 4 O LYS A 1 -0.195 -16.439 -0.104 1.00 0.00 O ATOM 5 CB LYS A 1 -1.841 -16.402 -2.918 1.00 0.00 C ATOM 6 CG LYS A 1 -2.215 -17.212 -4.161 1.00 0.00 C ATOM 7 CD LYS A 1 -3.707 -17.074 -4.476 1.00 0.00 C ATOM 8 CE LYS A 1 -4.077 -17.865 -5.732 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.554 -16.954 -6.797 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.657 -16.544 -1.259 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.126 -17.745 -0.183 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.475 -16.179 -0.096 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.961 -18.311 -2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.566 -15.602 -2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.870 -15.929 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.627 -16.871 -5.013 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.968 -18.262 -4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.295 -17.431 -3.631 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.957 -16.022 -4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.211 -18.424 -6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.852 -18.594 -5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.801 -17.507 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.393 -16.439 -6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.803 -16.275 -7.035 1.00 0.00 H new ATOM 19 N ASN A 2 0.398 -18.237 -1.340 1.00 0.00 N ATOM 20 CA ASN A 2 1.719 -18.349 -0.747 1.00 0.00 C ATOM 21 C ASN A 2 2.349 -16.959 -0.649 1.00 0.00 C ATOM 22 O ASN A 2 2.510 -16.275 -1.658 1.00 0.00 O ATOM 23 CB ASN A 2 2.635 -19.224 -1.603 1.00 0.00 C ATOM 24 CG ASN A 2 2.672 -18.729 -3.049 1.00 0.00 C ATOM 25 OD1 ASN A 2 1.653 -18.510 -3.684 1.00 0.00 O ATOM 26 ND2 ASN A 2 3.899 -18.564 -3.534 1.00 0.00 N ATOM 0 H ASN A 2 0.189 -18.938 -2.051 1.00 0.00 H new ATOM 0 HA ASN A 2 1.608 -18.800 0.239 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.642 -19.218 -1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.286 -20.256 -1.577 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.029 -18.236 -4.491 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.710 -18.766 -2.949 1.00 0.00 H new ATOM 32 N THR A 3 2.688 -16.582 0.575 1.00 0.00 N ATOM 33 CA THR A 3 3.296 -15.285 0.818 1.00 0.00 C ATOM 34 C THR A 3 2.648 -14.217 -0.065 1.00 0.00 C ATOM 35 O THR A 3 3.311 -13.619 -0.910 1.00 0.00 O ATOM 36 CB THR A 3 4.804 -15.421 0.597 1.00 0.00 C ATOM 37 OG1 THR A 3 4.947 -15.443 -0.821 1.00 0.00 O ATOM 38 CG2 THR A 3 5.341 -16.782 1.046 1.00 0.00 C ATOM 0 H THR A 3 2.553 -17.153 1.410 1.00 0.00 H new ATOM 0 HA THR A 3 3.130 -14.958 1.844 1.00 0.00 H new ATOM 0 HB THR A 3 5.323 -14.629 1.138 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.821 -14.538 -1.177 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.415 -16.826 0.867 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.144 -16.918 2.109 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.847 -17.572 0.481 1.00 0.00 H new ATOM 46 N ALA A 4 1.358 -14.012 0.161 1.00 0.00 N ATOM 47 CA ALA A 4 0.612 -13.027 -0.604 1.00 0.00 C ATOM 48 C ALA A 4 0.993 -11.623 -0.129 1.00 0.00 C ATOM 49 O ALA A 4 1.023 -10.684 -0.922 1.00 0.00 O ATOM 50 CB ALA A 4 -0.887 -13.302 -0.465 1.00 0.00 C ATOM 0 H ALA A 4 0.811 -14.511 0.863 1.00 0.00 H new ATOM 0 HA ALA A 4 0.860 -13.095 -1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.447 -12.563 -1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.110 -14.300 -0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.173 -13.239 0.585 1.00 0.00 H new ATOM 56 N GLY A 5 1.276 -11.526 1.162 1.00 0.00 N ATOM 57 CA GLY A 5 1.655 -10.253 1.751 1.00 0.00 C ATOM 58 C GLY A 5 3.036 -9.811 1.262 1.00 0.00 C ATOM 59 O GLY A 5 3.349 -8.622 1.268 1.00 0.00 O ATOM 0 H GLY A 5 1.250 -12.308 1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.915 -9.495 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.660 -10.338 2.838 1.00 0.00 H new ATOM 63 N GLU A 6 3.825 -10.794 0.852 1.00 0.00 N ATOM 64 CA GLU A 6 5.164 -10.521 0.361 1.00 0.00 C ATOM 65 C GLU A 6 5.110 -9.550 -0.820 1.00 0.00 C ATOM 66 O GLU A 6 6.122 -8.952 -1.183 1.00 0.00 O ATOM 67 CB GLU A 6 5.880 -11.817 -0.028 1.00 0.00 C ATOM 68 CG GLU A 6 6.870 -12.244 1.058 1.00 0.00 C ATOM 69 CD GLU A 6 7.960 -13.148 0.480 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.314 -13.016 -0.701 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.447 -14.012 1.306 1.00 0.00 O ATOM 0 H GLU A 6 3.562 -11.780 0.850 1.00 0.00 H new ATOM 0 HA GLU A 6 5.735 -10.054 1.164 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.147 -12.608 -0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.408 -11.676 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.325 -11.362 1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.340 -12.769 1.852 1.00 0.00 H new ATOM 77 N MET A 7 3.919 -9.421 -1.385 1.00 0.00 N ATOM 78 CA MET A 7 3.720 -8.532 -2.517 1.00 0.00 C ATOM 79 C MET A 7 2.998 -7.253 -2.089 1.00 0.00 C ATOM 80 O MET A 7 3.578 -6.170 -2.120 1.00 0.00 O ATOM 81 CB MET A 7 2.897 -9.248 -3.590 1.00 0.00 C ATOM 82 CG MET A 7 3.790 -10.119 -4.477 1.00 0.00 C ATOM 83 SD MET A 7 2.911 -10.584 -5.959 1.00 0.00 S ATOM 84 CE MET A 7 2.623 -12.312 -5.618 1.00 0.00 C ATOM 0 H MET A 7 3.082 -9.917 -1.080 1.00 0.00 H new ATOM 0 HA MET A 7 4.697 -8.259 -2.917 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.135 -9.867 -3.116 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.375 -8.513 -4.203 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.698 -9.575 -4.738 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.098 -11.011 -3.932 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.080 -12.761 -6.449 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.578 -12.822 -5.491 1.00 0.00 H new ATOM 0 HE3 MET A 7 2.035 -12.410 -4.705 1.00 0.00 H new ATOM 92 N ALA A 8 1.743 -7.422 -1.699 1.00 0.00 N ATOM 93 CA ALA A 8 0.936 -6.294 -1.266 1.00 0.00 C ATOM 94 C ALA A 8 1.594 -5.639 -0.050 1.00 0.00 C ATOM 95 O ALA A 8 1.263 -4.510 0.306 1.00 0.00 O ATOM 96 CB ALA A 8 -0.489 -6.768 -0.972 1.00 0.00 C ATOM 0 H ALA A 8 1.265 -8.323 -1.674 1.00 0.00 H new ATOM 0 HA ALA A 8 0.874 -5.542 -2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.094 -5.922 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.923 -7.199 -1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.467 -7.521 -0.185 1.00 0.00 H new ATOM 102 N GLY A 9 2.516 -6.376 0.552 1.00 0.00 N ATOM 103 CA GLY A 9 3.224 -5.881 1.720 1.00 0.00 C ATOM 104 C GLY A 9 4.054 -4.642 1.375 1.00 0.00 C ATOM 105 O GLY A 9 4.272 -3.779 2.223 1.00 0.00 O ATOM 0 H GLY A 9 2.789 -7.312 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.510 -5.637 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.876 -6.662 2.112 1.00 0.00 H new ATOM 109 N ALA A 10 4.494 -4.594 0.125 1.00 0.00 N ATOM 110 CA ALA A 10 5.294 -3.476 -0.343 1.00 0.00 C ATOM 111 C ALA A 10 4.372 -2.396 -0.914 1.00 0.00 C ATOM 112 O ALA A 10 4.771 -1.241 -1.048 1.00 0.00 O ATOM 113 CB ALA A 10 6.315 -3.973 -1.370 1.00 0.00 C ATOM 0 H ALA A 10 4.311 -5.311 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 10 5.850 -3.031 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.916 -3.134 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.965 -4.716 -0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.792 -4.424 -2.214 1.00 0.00 H new ATOM 119 N PHE A 11 3.155 -2.812 -1.233 1.00 0.00 N ATOM 120 CA PHE A 11 2.172 -1.896 -1.786 1.00 0.00 C ATOM 121 C PHE A 11 1.643 -0.945 -0.710 1.00 0.00 C ATOM 122 O PHE A 11 1.533 0.259 -0.940 1.00 0.00 O ATOM 123 CB PHE A 11 1.014 -2.745 -2.313 1.00 0.00 C ATOM 124 CG PHE A 11 -0.321 -2.002 -2.384 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.511 -1.034 -3.320 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.318 -2.310 -1.511 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.751 -0.344 -3.386 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.557 -1.620 -1.577 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.747 -0.652 -2.513 1.00 0.00 C ATOM 0 H PHE A 11 2.827 -3.771 -1.119 1.00 0.00 H new ATOM 0 HA PHE A 11 2.626 -1.295 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.268 -3.110 -3.308 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.898 -3.620 -1.673 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.281 -0.790 -4.013 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.167 -3.079 -0.768 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.903 0.425 -4.129 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.349 -1.864 -0.884 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.690 -0.127 -2.563 1.00 0.00 H new ATOM 138 N VAL A 12 1.330 -1.521 0.441 1.00 0.00 N ATOM 139 CA VAL A 12 0.816 -0.740 1.553 1.00 0.00 C ATOM 140 C VAL A 12 1.580 0.582 1.639 1.00 0.00 C ATOM 141 O VAL A 12 0.982 1.636 1.852 1.00 0.00 O ATOM 142 CB VAL A 12 0.887 -1.558 2.844 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.395 -2.365 3.055 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.116 -2.469 2.848 1.00 0.00 C ATOM 0 H VAL A 12 1.422 -2.520 0.628 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.235 -0.497 1.396 1.00 0.00 H new ATOM 0 HB VAL A 12 0.983 -0.861 3.677 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.317 -2.937 3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.246 -1.687 3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.537 -3.048 2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.143 -3.039 3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.063 -3.155 2.002 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.018 -1.863 2.768 1.00 0.00 H new ATOM 154 N ALA A 13 2.890 0.483 1.469 1.00 0.00 N ATOM 155 CA ALA A 13 3.743 1.659 1.525 1.00 0.00 C ATOM 156 C ALA A 13 3.589 2.458 0.230 1.00 0.00 C ATOM 157 O ALA A 13 3.288 3.649 0.264 1.00 0.00 O ATOM 158 CB ALA A 13 5.190 1.228 1.776 1.00 0.00 C ATOM 0 H ALA A 13 3.382 -0.393 1.292 1.00 0.00 H new ATOM 0 HA ALA A 13 3.448 2.308 2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.830 2.109 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.251 0.690 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.521 0.577 0.967 1.00 0.00 H new ATOM 164 N VAL A 14 3.802 1.768 -0.881 1.00 0.00 N ATOM 165 CA VAL A 14 3.690 2.399 -2.186 1.00 0.00 C ATOM 166 C VAL A 14 2.358 3.146 -2.273 1.00 0.00 C ATOM 167 O VAL A 14 2.208 4.062 -3.082 1.00 0.00 O ATOM 168 CB VAL A 14 3.862 1.352 -3.289 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.568 1.953 -4.665 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.262 0.737 -3.247 1.00 0.00 C ATOM 0 H VAL A 14 4.051 0.779 -0.905 1.00 0.00 H new ATOM 0 HA VAL A 14 4.484 3.133 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 14 3.141 0.555 -3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.697 1.189 -5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.542 2.321 -4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.254 2.778 -4.856 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.358 -0.004 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.008 1.519 -3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.419 0.256 -2.281 1.00 0.00 H new ATOM 180 N PHE A 15 1.425 2.728 -1.431 1.00 0.00 N ATOM 181 CA PHE A 15 0.111 3.347 -1.404 1.00 0.00 C ATOM 182 C PHE A 15 0.114 4.604 -0.531 1.00 0.00 C ATOM 183 O PHE A 15 -0.288 5.676 -0.978 1.00 0.00 O ATOM 184 CB PHE A 15 -0.854 2.324 -0.800 1.00 0.00 C ATOM 185 CG PHE A 15 -2.284 2.840 -0.631 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.015 3.185 -1.724 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.823 2.953 0.612 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.343 3.664 -1.568 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.151 3.433 0.769 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.883 3.778 -0.324 1.00 0.00 C ATOM 0 H PHE A 15 1.553 1.968 -0.762 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.183 3.638 -2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.871 1.438 -1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.474 2.012 0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.586 3.095 -2.711 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.242 2.678 1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.924 3.938 -2.436 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.579 3.524 1.756 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.893 4.142 -0.205 1.00 0.00 H new ATOM 199 N LEU A 16 0.574 4.429 0.700 1.00 0.00 N ATOM 200 CA LEU A 16 0.635 5.536 1.640 1.00 0.00 C ATOM 201 C LEU A 16 1.641 6.572 1.135 1.00 0.00 C ATOM 202 O LEU A 16 1.338 7.763 1.087 1.00 0.00 O ATOM 203 CB LEU A 16 0.933 5.024 3.051 1.00 0.00 C ATOM 204 CG LEU A 16 0.978 6.084 4.152 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.342 6.855 4.224 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.351 5.460 5.500 1.00 0.00 C ATOM 0 H LEU A 16 0.908 3.538 1.068 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.332 6.036 1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.176 4.285 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.892 4.506 3.033 1.00 0.00 H new ATOM 0 HG LEU A 16 1.759 6.803 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.284 7.603 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.527 7.349 3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.156 6.163 4.438 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.376 6.236 6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.610 4.707 5.770 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.333 4.992 5.425 1.00 0.00 H new ATOM 217 N LEU A 17 2.817 6.082 0.772 1.00 0.00 N ATOM 218 CA LEU A 17 3.868 6.950 0.274 1.00 0.00 C ATOM 219 C LEU A 17 3.382 7.658 -0.993 1.00 0.00 C ATOM 220 O LEU A 17 3.839 8.755 -1.309 1.00 0.00 O ATOM 221 CB LEU A 17 5.165 6.163 0.077 1.00 0.00 C ATOM 222 CG LEU A 17 5.906 6.408 -1.239 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.285 7.881 -1.391 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.122 5.488 -1.364 1.00 0.00 C ATOM 0 H LEU A 17 3.065 5.093 0.813 1.00 0.00 H new ATOM 0 HA LEU A 17 4.099 7.725 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.839 6.400 0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.936 5.100 0.149 1.00 0.00 H new ATOM 0 HG LEU A 17 5.231 6.164 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.810 8.026 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.382 8.492 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.933 8.177 -0.566 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.630 5.683 -2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.807 5.676 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.796 4.448 -1.335 1.00 0.00 H new ATOM 235 N ALA A 18 2.459 7.002 -1.681 1.00 0.00 N ATOM 236 CA ALA A 18 1.905 7.555 -2.905 1.00 0.00 C ATOM 237 C ALA A 18 0.884 8.639 -2.554 1.00 0.00 C ATOM 238 O ALA A 18 0.697 9.590 -3.311 1.00 0.00 O ATOM 239 CB ALA A 18 1.296 6.430 -3.744 1.00 0.00 C ATOM 0 H ALA A 18 2.081 6.093 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 18 2.688 8.021 -3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.880 6.845 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.068 5.702 -3.992 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.505 5.940 -3.176 1.00 0.00 H new ATOM 245 N MET A 19 0.248 8.458 -1.405 1.00 0.00 N ATOM 246 CA MET A 19 -0.749 9.408 -0.944 1.00 0.00 C ATOM 247 C MET A 19 -0.127 10.448 -0.012 1.00 0.00 C ATOM 248 O MET A 19 -0.817 11.341 0.478 1.00 0.00 O ATOM 249 CB MET A 19 -1.862 8.661 -0.206 1.00 0.00 C ATOM 250 CG MET A 19 -3.194 8.788 -0.949 1.00 0.00 C ATOM 251 SD MET A 19 -4.189 10.069 -0.203 1.00 0.00 S ATOM 252 CE MET A 19 -5.770 9.706 -0.949 1.00 0.00 C ATOM 0 H MET A 19 0.404 7.667 -0.780 1.00 0.00 H new ATOM 0 HA MET A 19 -1.159 9.925 -1.811 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.595 7.609 -0.108 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.965 9.059 0.803 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.014 9.021 -1.998 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.728 7.838 -0.920 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.514 10.417 -0.590 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.687 9.784 -2.033 1.00 0.00 H new ATOM 0 HE3 MET A 19 -6.076 8.695 -0.680 1.00 0.00 H new ATOM 260 N PHE A 20 1.172 10.300 0.206 1.00 0.00 N ATOM 261 CA PHE A 20 1.896 11.215 1.071 1.00 0.00 C ATOM 262 C PHE A 20 2.502 12.366 0.266 1.00 0.00 C ATOM 263 O PHE A 20 2.595 13.491 0.757 1.00 0.00 O ATOM 264 CB PHE A 20 3.025 10.415 1.724 1.00 0.00 C ATOM 265 CG PHE A 20 3.876 11.226 2.703 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.662 12.238 2.246 1.00 0.00 C ATOM 267 CD2 PHE A 20 3.848 10.935 4.032 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.451 12.990 3.154 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.637 11.687 4.940 1.00 0.00 C ATOM 270 CZ PHE A 20 5.423 12.699 4.483 1.00 0.00 C ATOM 0 H PHE A 20 1.742 9.559 -0.202 1.00 0.00 H new ATOM 0 HA PHE A 20 1.219 11.641 1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.595 9.563 2.251 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.671 10.014 0.943 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.685 12.469 1.191 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.225 10.131 4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.074 13.794 2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.614 11.456 5.995 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.024 13.271 5.174 1.00 0.00 H new ATOM 279 N TYR A 21 2.897 12.048 -0.958 1.00 0.00 N ATOM 280 CA TYR A 21 3.491 13.042 -1.836 1.00 0.00 C ATOM 281 C TYR A 21 2.773 14.387 -1.706 1.00 0.00 C ATOM 282 O TYR A 21 3.404 15.409 -1.442 1.00 0.00 O ATOM 283 CB TYR A 21 3.304 12.513 -3.259 1.00 0.00 C ATOM 284 CG TYR A 21 4.294 11.412 -3.649 1.00 0.00 C ATOM 285 CD1 TYR A 21 5.648 11.679 -3.672 1.00 0.00 C ATOM 286 CD2 TYR A 21 3.833 10.154 -3.976 1.00 0.00 C ATOM 287 CE1 TYR A 21 6.579 10.645 -4.039 1.00 0.00 C ATOM 288 CE2 TYR A 21 4.764 9.119 -4.343 1.00 0.00 C ATOM 289 CZ TYR A 21 6.092 9.415 -4.356 1.00 0.00 C ATOM 290 OH TYR A 21 6.971 8.437 -4.702 1.00 0.00 O ATOM 0 H TYR A 21 2.817 11.115 -1.363 1.00 0.00 H new ATOM 0 HA TYR A 21 4.539 13.200 -1.583 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.289 12.128 -3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.404 13.342 -3.960 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.009 12.664 -3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.774 9.945 -3.957 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.641 10.841 -4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.416 8.130 -4.602 1.00 0.00 H new ATOM 0 HH TYR A 21 6.481 7.612 -4.901 1.00 0.00 H new ATOM 299 N GLU A 22 1.463 14.342 -1.899 1.00 0.00 N ATOM 300 CA GLU A 22 0.651 15.545 -1.806 1.00 0.00 C ATOM 301 C GLU A 22 1.151 16.436 -0.667 1.00 0.00 C ATOM 302 O GLU A 22 1.028 17.658 -0.730 1.00 0.00 O ATOM 303 CB GLU A 22 -0.826 15.197 -1.623 1.00 0.00 C ATOM 304 CG GLU A 22 -1.260 14.106 -2.605 1.00 0.00 C ATOM 305 CD GLU A 22 -2.574 14.479 -3.294 1.00 0.00 C ATOM 306 OE1 GLU A 22 -2.910 15.669 -3.388 1.00 0.00 O ATOM 307 OE2 GLU A 22 -3.256 13.480 -3.743 1.00 0.00 O ATOM 0 H GLU A 22 0.943 13.492 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 22 0.746 16.097 -2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.000 14.861 -0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.434 16.089 -1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.482 13.956 -3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.379 13.161 -2.075 1.00 0.00 H new ATOM 313 N GLY A 23 1.703 15.789 0.349 1.00 0.00 N ATOM 314 CA GLY A 23 2.221 16.508 1.500 1.00 0.00 C ATOM 315 C GLY A 23 1.117 16.768 2.526 1.00 0.00 C ATOM 316 O GLY A 23 1.344 17.440 3.532 1.00 0.00 O ATOM 0 H GLY A 23 1.803 14.775 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.023 15.933 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.653 17.455 1.177 1.00 0.00 H new ATOM 320 N LEU A 24 -0.056 16.223 2.238 1.00 0.00 N ATOM 321 CA LEU A 24 -1.196 16.389 3.122 1.00 0.00 C ATOM 322 C LEU A 24 -0.868 15.783 4.488 1.00 0.00 C ATOM 323 O LEU A 24 0.294 15.513 4.789 1.00 0.00 O ATOM 324 CB LEU A 24 -2.460 15.812 2.481 1.00 0.00 C ATOM 325 CG LEU A 24 -2.664 14.303 2.639 1.00 0.00 C ATOM 326 CD1 LEU A 24 -4.067 13.891 2.189 1.00 0.00 C ATOM 327 CD2 LEU A 24 -1.573 13.523 1.902 1.00 0.00 C ATOM 0 H LEU A 24 -0.241 15.666 1.404 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.403 17.447 3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.324 16.322 2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.443 16.047 1.417 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.579 14.054 3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.187 12.815 2.311 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.810 14.410 2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.205 14.155 1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.741 12.454 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.602 13.771 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.598 13.788 2.310 1.00 0.00 H new ATOM 338 N LYS A 25 -1.913 15.586 5.279 1.00 0.00 N ATOM 339 CA LYS A 25 -1.751 15.017 6.606 1.00 0.00 C ATOM 340 C LYS A 25 -1.006 16.013 7.496 1.00 0.00 C ATOM 341 O LYS A 25 -0.930 15.831 8.710 1.00 0.00 O ATOM 342 CB LYS A 25 -1.079 13.645 6.522 1.00 0.00 C ATOM 343 CG LYS A 25 -2.120 12.531 6.389 1.00 0.00 C ATOM 344 CD LYS A 25 -1.534 11.316 5.667 1.00 0.00 C ATOM 345 CE LYS A 25 -2.265 11.056 4.348 1.00 0.00 C ATOM 346 NZ LYS A 25 -1.333 10.506 3.338 1.00 0.00 N ATOM 0 H LYS A 25 -2.875 15.810 5.026 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.723 14.843 7.067 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.403 13.619 5.668 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.474 13.477 7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.471 12.236 7.378 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.986 12.901 5.841 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.474 11.480 5.473 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.609 10.437 6.307 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.086 10.358 4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.704 11.983 3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.824 10.415 2.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.520 11.146 3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.999 9.570 3.646 1.00 0.00 H new TER 356 LYS A 25