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= 0.0806 K(o=0.081,f=-7.7!) USER MOD Single : A 3 THR OG1 : rot 35:sc= 0.194! 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= -0.482 USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= 0.357 (180deg=0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.957 -20.586 -3.077 1.00 0.00 N ATOM 2 CA LYS A 1 -1.429 -19.242 -3.252 1.00 0.00 C ATOM 3 C LYS A 1 -0.124 -19.106 -2.466 1.00 0.00 C ATOM 4 O LYS A 1 0.951 -19.404 -2.985 1.00 0.00 O ATOM 5 CB LYS A 1 -2.485 -18.200 -2.878 1.00 0.00 C ATOM 6 CG LYS A 1 -3.095 -17.565 -4.129 1.00 0.00 C ATOM 7 CD LYS A 1 -2.131 -16.556 -4.757 1.00 0.00 C ATOM 8 CE LYS A 1 -2.176 -16.635 -6.285 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.830 -16.400 -6.855 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.845 -20.682 -3.610 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.265 -21.279 -3.428 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.139 -20.759 -2.068 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.191 -19.058 -4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.270 -18.669 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.034 -17.427 -2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.337 -18.342 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.030 -17.068 -3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.391 -15.548 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.117 -16.751 -4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.543 -17.614 -6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.876 -15.895 -6.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.878 -16.457 -7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.494 -15.456 -6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.171 -17.122 -6.499 1.00 0.00 H new ATOM 19 N ASN A 2 -0.261 -18.654 -1.228 1.00 0.00 N ATOM 20 CA ASN A 2 0.895 -18.474 -0.365 1.00 0.00 C ATOM 21 C ASN A 2 1.648 -17.211 -0.787 1.00 0.00 C ATOM 22 O ASN A 2 1.547 -16.776 -1.934 1.00 0.00 O ATOM 23 CB ASN A 2 1.857 -19.658 -0.479 1.00 0.00 C ATOM 24 CG ASN A 2 2.715 -19.790 0.781 1.00 0.00 C ATOM 25 OD1 ASN A 2 2.871 -18.861 1.556 1.00 0.00 O ATOM 26 ND2 ASN A 2 3.261 -20.993 0.941 1.00 0.00 N ATOM 0 H ASN A 2 -1.154 -18.407 -0.802 1.00 0.00 H new ATOM 0 HA ASN A 2 0.540 -18.395 0.663 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.292 -20.577 -0.636 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.500 -19.526 -1.349 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.851 -21.181 1.751 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.089 -21.727 0.253 1.00 0.00 H new ATOM 32 N THR A 3 2.387 -16.656 0.163 1.00 0.00 N ATOM 33 CA THR A 3 3.157 -15.451 -0.095 1.00 0.00 C ATOM 34 C THR A 3 2.305 -14.423 -0.842 1.00 0.00 C ATOM 35 O THR A 3 2.507 -14.190 -2.032 1.00 0.00 O ATOM 36 CB THR A 3 4.424 -15.853 -0.851 1.00 0.00 C ATOM 37 OG1 THR A 3 3.940 -16.559 -1.991 1.00 0.00 O ATOM 38 CG2 THR A 3 5.253 -16.893 -0.094 1.00 0.00 C ATOM 0 H THR A 3 2.469 -17.019 1.113 1.00 0.00 H new ATOM 0 HA THR A 3 3.455 -14.966 0.834 1.00 0.00 H new ATOM 0 HB THR A 3 5.032 -14.967 -1.035 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.095 -16.160 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.141 -17.143 -0.675 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.554 -16.486 0.871 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.656 -17.792 0.061 1.00 0.00 H new ATOM 46 N ALA A 4 1.368 -13.835 -0.111 1.00 0.00 N ATOM 47 CA ALA A 4 0.484 -12.837 -0.689 1.00 0.00 C ATOM 48 C ALA A 4 0.841 -11.460 -0.127 1.00 0.00 C ATOM 49 O ALA A 4 0.681 -10.448 -0.808 1.00 0.00 O ATOM 50 CB ALA A 4 -0.970 -13.221 -0.411 1.00 0.00 C ATOM 0 H ALA A 4 1.202 -14.031 0.876 1.00 0.00 H new ATOM 0 HA ALA A 4 0.609 -12.794 -1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.633 -12.472 -0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.181 -14.194 -0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.134 -13.271 0.665 1.00 0.00 H new ATOM 56 N GLY A 5 1.318 -11.465 1.108 1.00 0.00 N ATOM 57 CA GLY A 5 1.698 -10.228 1.769 1.00 0.00 C ATOM 58 C GLY A 5 3.048 -9.724 1.253 1.00 0.00 C ATOM 59 O GLY A 5 3.297 -8.520 1.231 1.00 0.00 O ATOM 0 H GLY A 5 1.450 -12.306 1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.933 -9.470 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.753 -10.389 2.846 1.00 0.00 H new ATOM 63 N GLU A 6 3.883 -10.671 0.852 1.00 0.00 N ATOM 64 CA GLU A 6 5.201 -10.338 0.339 1.00 0.00 C ATOM 65 C GLU A 6 5.083 -9.353 -0.826 1.00 0.00 C ATOM 66 O GLU A 6 6.054 -8.685 -1.180 1.00 0.00 O ATOM 67 CB GLU A 6 5.959 -11.598 -0.084 1.00 0.00 C ATOM 68 CG GLU A 6 6.937 -12.041 1.006 1.00 0.00 C ATOM 69 CD GLU A 6 8.385 -11.928 0.522 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.730 -12.482 -0.533 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.161 -11.236 1.284 1.00 0.00 O ATOM 0 H GLU A 6 3.673 -11.669 0.872 1.00 0.00 H new ATOM 0 HA GLU A 6 5.771 -9.861 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.251 -12.401 -0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.502 -11.406 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.798 -11.427 1.896 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.725 -13.071 1.293 1.00 0.00 H new ATOM 77 N MET A 7 3.886 -9.293 -1.390 1.00 0.00 N ATOM 78 CA MET A 7 3.629 -8.399 -2.506 1.00 0.00 C ATOM 79 C MET A 7 2.903 -7.135 -2.042 1.00 0.00 C ATOM 80 O MET A 7 3.491 -6.055 -2.009 1.00 0.00 O ATOM 81 CB MET A 7 2.776 -9.122 -3.552 1.00 0.00 C ATOM 82 CG MET A 7 3.646 -9.986 -4.466 1.00 0.00 C ATOM 83 SD MET A 7 3.240 -9.667 -6.175 1.00 0.00 S ATOM 84 CE MET A 7 4.792 -10.098 -6.947 1.00 0.00 C ATOM 0 H MET A 7 3.083 -9.849 -1.095 1.00 0.00 H new ATOM 0 HA MET A 7 4.585 -8.107 -2.940 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.034 -9.746 -3.053 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.229 -8.392 -4.148 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.700 -9.772 -4.288 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.492 -11.041 -4.238 1.00 0.00 H new ATOM 0 HE1 MET A 7 4.714 -9.956 -8.025 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.584 -9.461 -6.553 1.00 0.00 H new ATOM 0 HE3 MET A 7 5.027 -11.141 -6.735 1.00 0.00 H new ATOM 92 N ALA A 8 1.637 -7.311 -1.694 1.00 0.00 N ATOM 93 CA ALA A 8 0.826 -6.198 -1.233 1.00 0.00 C ATOM 94 C ALA A 8 1.515 -5.529 -0.042 1.00 0.00 C ATOM 95 O ALA A 8 1.217 -4.383 0.289 1.00 0.00 O ATOM 96 CB ALA A 8 -0.579 -6.697 -0.888 1.00 0.00 C ATOM 0 H ALA A 8 1.153 -8.208 -1.722 1.00 0.00 H new ATOM 0 HA ALA A 8 0.722 -5.449 -2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.187 -5.861 -0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.037 -7.137 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.515 -7.449 -0.102 1.00 0.00 H new ATOM 102 N GLY A 9 2.425 -6.273 0.569 1.00 0.00 N ATOM 103 CA GLY A 9 3.159 -5.768 1.716 1.00 0.00 C ATOM 104 C GLY A 9 4.009 -4.554 1.331 1.00 0.00 C ATOM 105 O GLY A 9 4.265 -3.683 2.161 1.00 0.00 O ATOM 0 H GLY A 9 2.671 -7.223 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.461 -5.492 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.800 -6.553 2.117 1.00 0.00 H new ATOM 109 N ALA A 10 4.422 -4.538 0.073 1.00 0.00 N ATOM 110 CA ALA A 10 5.238 -3.447 -0.432 1.00 0.00 C ATOM 111 C ALA A 10 4.328 -2.354 -0.996 1.00 0.00 C ATOM 112 O ALA A 10 4.750 -1.209 -1.155 1.00 0.00 O ATOM 113 CB ALA A 10 6.220 -3.983 -1.475 1.00 0.00 C ATOM 0 H ALA A 10 4.207 -5.263 -0.612 1.00 0.00 H new ATOM 0 HA ALA A 10 5.826 -3.005 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.832 -3.164 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.863 -4.735 -1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.666 -4.433 -2.299 1.00 0.00 H new ATOM 119 N PHE A 11 3.095 -2.745 -1.283 1.00 0.00 N ATOM 120 CA PHE A 11 2.121 -1.812 -1.826 1.00 0.00 C ATOM 121 C PHE A 11 1.624 -0.848 -0.747 1.00 0.00 C ATOM 122 O PHE A 11 1.524 0.355 -0.983 1.00 0.00 O ATOM 123 CB PHE A 11 0.941 -2.644 -2.334 1.00 0.00 C ATOM 124 CG PHE A 11 -0.383 -1.879 -2.382 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.584 -0.926 -3.331 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.360 -2.153 -1.476 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.812 -0.215 -3.377 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.589 -1.443 -1.521 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.789 -0.490 -2.471 1.00 0.00 C ATOM 0 H PHE A 11 2.748 -3.695 -1.150 1.00 0.00 H new ATOM 0 HA PHE A 11 2.575 -1.221 -2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.173 -3.012 -3.333 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.822 -3.517 -1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.192 -0.710 -4.051 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.201 -2.910 -0.723 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.970 0.543 -4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.365 -1.660 -0.801 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.724 0.049 -2.506 1.00 0.00 H new ATOM 138 N VAL A 12 1.326 -1.413 0.414 1.00 0.00 N ATOM 139 CA VAL A 12 0.842 -0.619 1.530 1.00 0.00 C ATOM 140 C VAL A 12 1.637 0.686 1.605 1.00 0.00 C ATOM 141 O VAL A 12 1.077 1.743 1.892 1.00 0.00 O ATOM 142 CB VAL A 12 0.910 -1.436 2.822 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.383 -2.224 3.042 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.125 -2.364 2.820 1.00 0.00 C ATOM 0 H VAL A 12 1.411 -2.411 0.606 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.205 -0.353 1.384 1.00 0.00 H new ATOM 0 HB VAL A 12 1.022 -0.740 3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.308 -2.796 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.223 -1.533 3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.540 -2.906 2.206 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.150 -2.933 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.057 -3.050 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.036 -1.771 2.733 1.00 0.00 H new ATOM 154 N ALA A 13 2.930 0.570 1.342 1.00 0.00 N ATOM 155 CA ALA A 13 3.808 1.727 1.376 1.00 0.00 C ATOM 156 C ALA A 13 3.652 2.518 0.075 1.00 0.00 C ATOM 157 O ALA A 13 3.426 3.727 0.103 1.00 0.00 O ATOM 158 CB ALA A 13 5.249 1.269 1.610 1.00 0.00 C ATOM 0 H ALA A 13 3.391 -0.308 1.104 1.00 0.00 H new ATOM 0 HA ALA A 13 3.539 2.389 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.907 2.137 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.312 0.738 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.556 0.605 0.802 1.00 0.00 H new ATOM 164 N VAL A 14 3.779 1.804 -1.033 1.00 0.00 N ATOM 165 CA VAL A 14 3.655 2.424 -2.342 1.00 0.00 C ATOM 166 C VAL A 14 2.317 3.161 -2.427 1.00 0.00 C ATOM 167 O VAL A 14 2.135 4.029 -3.279 1.00 0.00 O ATOM 168 CB VAL A 14 3.829 1.371 -3.438 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.552 1.968 -4.820 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.222 0.745 -3.381 1.00 0.00 C ATOM 0 H VAL A 14 3.967 0.802 -1.052 1.00 0.00 H new ATOM 0 HA VAL A 14 4.443 3.162 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 14 3.100 0.580 -3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.683 1.199 -5.581 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.530 2.344 -4.856 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.246 2.787 -5.008 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.319 0.000 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.975 1.521 -3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.367 0.267 -2.412 1.00 0.00 H new ATOM 180 N PHE A 15 1.414 2.788 -1.532 1.00 0.00 N ATOM 181 CA PHE A 15 0.098 3.403 -1.495 1.00 0.00 C ATOM 182 C PHE A 15 0.072 4.585 -0.525 1.00 0.00 C ATOM 183 O PHE A 15 -0.547 5.611 -0.807 1.00 0.00 O ATOM 184 CB PHE A 15 -0.882 2.335 -1.004 1.00 0.00 C ATOM 185 CG PHE A 15 -2.183 2.900 -0.431 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.232 3.162 -1.255 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.290 3.140 0.903 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.439 3.686 -0.723 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.497 3.665 1.436 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.546 3.927 0.611 1.00 0.00 C ATOM 0 H PHE A 15 1.568 2.067 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.166 3.774 -2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.121 1.668 -1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.392 1.731 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.147 2.971 -2.315 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.457 2.931 1.558 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.273 3.893 -1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.582 3.856 2.496 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.464 4.327 1.015 1.00 0.00 H new ATOM 199 N LEU A 16 0.753 4.405 0.597 1.00 0.00 N ATOM 200 CA LEU A 16 0.816 5.445 1.610 1.00 0.00 C ATOM 201 C LEU A 16 1.775 6.543 1.149 1.00 0.00 C ATOM 202 O LEU A 16 1.454 7.728 1.232 1.00 0.00 O ATOM 203 CB LEU A 16 1.177 4.845 2.971 1.00 0.00 C ATOM 204 CG LEU A 16 2.091 5.694 3.856 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.331 6.876 4.458 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.762 4.837 4.931 1.00 0.00 C ATOM 0 H LEU A 16 1.266 3.554 0.827 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.161 5.910 1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.254 4.651 3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.658 3.881 2.805 1.00 0.00 H new ATOM 0 HG LEU A 16 2.883 6.107 3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.005 7.462 5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.941 7.504 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.504 6.506 5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.406 5.464 5.547 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.999 4.376 5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.360 4.059 4.456 1.00 0.00 H new ATOM 217 N LEU A 17 2.933 6.111 0.671 1.00 0.00 N ATOM 218 CA LEU A 17 3.942 7.043 0.197 1.00 0.00 C ATOM 219 C LEU A 17 3.356 7.885 -0.939 1.00 0.00 C ATOM 220 O LEU A 17 3.773 9.023 -1.150 1.00 0.00 O ATOM 221 CB LEU A 17 5.222 6.298 -0.187 1.00 0.00 C ATOM 222 CG LEU A 17 5.826 6.659 -1.546 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.192 8.143 -1.606 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.020 5.760 -1.870 1.00 0.00 C ATOM 0 H LEU A 17 3.195 5.128 0.602 1.00 0.00 H new ATOM 0 HA LEU A 17 4.229 7.732 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.972 6.484 0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.013 5.228 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 17 5.072 6.483 -2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.619 8.373 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.297 8.745 -1.450 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.921 8.370 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.431 6.037 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.786 5.882 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.696 4.720 -1.897 1.00 0.00 H new ATOM 235 N ALA A 18 2.400 7.294 -1.639 1.00 0.00 N ATOM 236 CA ALA A 18 1.753 7.977 -2.747 1.00 0.00 C ATOM 237 C ALA A 18 0.778 9.020 -2.199 1.00 0.00 C ATOM 238 O ALA A 18 0.663 10.116 -2.746 1.00 0.00 O ATOM 239 CB ALA A 18 1.063 6.949 -3.646 1.00 0.00 C ATOM 0 H ALA A 18 2.057 6.350 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 18 2.488 8.502 -3.356 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.577 7.460 -4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.803 6.249 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.316 6.404 -3.069 1.00 0.00 H new ATOM 245 N MET A 19 0.099 8.642 -1.125 1.00 0.00 N ATOM 246 CA MET A 19 -0.863 9.531 -0.497 1.00 0.00 C ATOM 247 C MET A 19 -0.174 10.475 0.491 1.00 0.00 C ATOM 248 O MET A 19 -0.828 11.304 1.122 1.00 0.00 O ATOM 249 CB MET A 19 -1.919 8.704 0.239 1.00 0.00 C ATOM 250 CG MET A 19 -3.301 8.896 -0.389 1.00 0.00 C ATOM 251 SD MET A 19 -4.297 9.959 0.642 1.00 0.00 S ATOM 252 CE MET A 19 -5.206 8.731 1.565 1.00 0.00 C ATOM 0 H MET A 19 0.196 7.732 -0.674 1.00 0.00 H new ATOM 0 HA MET A 19 -1.336 10.131 -1.275 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.646 7.649 0.210 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.949 8.996 1.289 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.200 9.330 -1.384 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.792 7.930 -0.511 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.882 9.226 2.262 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.783 8.113 0.878 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.509 8.103 2.119 1.00 0.00 H new ATOM 260 N PHE A 20 1.138 10.317 0.594 1.00 0.00 N ATOM 261 CA PHE A 20 1.922 11.144 1.495 1.00 0.00 C ATOM 262 C PHE A 20 2.508 12.352 0.760 1.00 0.00 C ATOM 263 O PHE A 20 2.341 13.490 1.197 1.00 0.00 O ATOM 264 CB PHE A 20 3.068 10.275 2.016 1.00 0.00 C ATOM 265 CG PHE A 20 3.974 10.980 3.028 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.750 12.025 2.633 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.004 10.562 4.321 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.591 12.679 3.572 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.845 11.217 5.260 1.00 0.00 C ATOM 270 CZ PHE A 20 5.620 12.262 4.865 1.00 0.00 C ATOM 0 H PHE A 20 1.677 9.629 0.068 1.00 0.00 H new ATOM 0 HA PHE A 20 1.292 11.514 2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.651 9.381 2.479 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.672 9.944 1.171 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.727 12.357 1.606 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.388 9.732 4.635 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.208 13.508 3.258 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.869 10.885 6.287 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.259 12.761 5.579 1.00 0.00 H new ATOM 279 N TYR A 21 3.182 12.063 -0.344 1.00 0.00 N ATOM 280 CA TYR A 21 3.793 13.111 -1.143 1.00 0.00 C ATOM 281 C TYR A 21 2.728 13.998 -1.792 1.00 0.00 C ATOM 282 O TYR A 21 2.880 15.217 -1.846 1.00 0.00 O ATOM 283 CB TYR A 21 4.583 12.397 -2.241 1.00 0.00 C ATOM 284 CG TYR A 21 3.766 12.093 -3.498 1.00 0.00 C ATOM 285 CD1 TYR A 21 2.937 10.990 -3.533 1.00 0.00 C ATOM 286 CD2 TYR A 21 3.857 12.921 -4.599 1.00 0.00 C ATOM 287 CE1 TYR A 21 2.167 10.703 -4.715 1.00 0.00 C ATOM 288 CE2 TYR A 21 3.089 12.635 -5.781 1.00 0.00 C ATOM 289 CZ TYR A 21 2.281 11.540 -5.781 1.00 0.00 C ATOM 290 OH TYR A 21 1.555 11.269 -6.899 1.00 0.00 O ATOM 0 H TYR A 21 3.318 11.118 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 21 4.422 13.749 -0.522 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.439 13.012 -2.517 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.977 11.463 -1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.866 10.341 -2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.505 13.784 -4.573 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.514 9.843 -4.754 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.152 13.275 -6.649 1.00 0.00 H new ATOM 0 HH TYR A 21 1.735 11.951 -7.579 1.00 0.00 H new ATOM 299 N GLU A 22 1.674 13.350 -2.266 1.00 0.00 N ATOM 300 CA GLU A 22 0.584 14.065 -2.909 1.00 0.00 C ATOM 301 C GLU A 22 -0.197 14.881 -1.877 1.00 0.00 C ATOM 302 O GLU A 22 -0.485 16.057 -2.099 1.00 0.00 O ATOM 303 CB GLU A 22 -0.339 13.099 -3.656 1.00 0.00 C ATOM 304 CG GLU A 22 -0.148 13.219 -5.170 1.00 0.00 C ATOM 305 CD GLU A 22 -1.352 13.905 -5.820 1.00 0.00 C ATOM 306 OE1 GLU A 22 -1.406 15.142 -5.875 1.00 0.00 O ATOM 307 OE2 GLU A 22 -2.251 13.103 -6.282 1.00 0.00 O ATOM 0 H GLU A 22 1.551 12.339 -2.218 1.00 0.00 H new ATOM 0 HA GLU A 22 1.008 14.752 -3.642 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.134 12.076 -3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.377 13.310 -3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.758 13.787 -5.382 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.012 12.228 -5.603 1.00 0.00 H new ATOM 313 N GLY A 23 -0.517 14.226 -0.771 1.00 0.00 N ATOM 314 CA GLY A 23 -1.259 14.877 0.295 1.00 0.00 C ATOM 315 C GLY A 23 -0.740 16.296 0.538 1.00 0.00 C ATOM 316 O GLY A 23 -1.505 17.258 0.489 1.00 0.00 O ATOM 0 H GLY A 23 -0.276 13.252 -0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.317 14.912 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.174 14.293 1.211 1.00 0.00 H new ATOM 320 N LEU A 24 0.557 16.381 0.795 1.00 0.00 N ATOM 321 CA LEU A 24 1.188 17.665 1.045 1.00 0.00 C ATOM 322 C LEU A 24 0.626 18.703 0.072 1.00 0.00 C ATOM 323 O LEU A 24 0.261 18.369 -1.054 1.00 0.00 O ATOM 324 CB LEU A 24 2.711 17.533 0.992 1.00 0.00 C ATOM 325 CG LEU A 24 3.416 17.338 2.336 1.00 0.00 C ATOM 326 CD1 LEU A 24 3.774 15.868 2.558 1.00 0.00 C ATOM 327 CD2 LEU A 24 4.638 18.251 2.453 1.00 0.00 C ATOM 0 H LEU A 24 1.188 15.581 0.835 1.00 0.00 H new ATOM 0 HA LEU A 24 0.957 18.013 2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.960 16.690 0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.117 18.427 0.518 1.00 0.00 H new ATOM 0 HG LEU A 24 2.725 17.624 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.274 15.757 3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.865 15.267 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.439 15.531 1.763 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.120 18.092 3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.342 18.021 1.653 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.324 19.292 2.372 1.00 0.00 H new ATOM 338 N LYS A 25 0.574 19.940 0.541 1.00 0.00 N ATOM 339 CA LYS A 25 0.063 21.030 -0.274 1.00 0.00 C ATOM 340 C LYS A 25 -1.160 20.545 -1.055 1.00 0.00 C ATOM 341 O LYS A 25 -2.236 20.368 -0.485 1.00 0.00 O ATOM 342 CB LYS A 25 1.171 21.602 -1.160 1.00 0.00 C ATOM 343 CG LYS A 25 1.523 20.634 -2.292 1.00 0.00 C ATOM 344 CD LYS A 25 2.748 19.791 -1.930 1.00 0.00 C ATOM 345 CE LYS A 25 2.538 18.325 -2.313 1.00 0.00 C ATOM 346 NZ LYS A 25 3.726 17.798 -3.022 1.00 0.00 N ATOM 0 H LYS A 25 0.877 20.213 1.476 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.267 21.856 0.357 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.850 22.556 -1.579 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.057 21.800 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.674 19.981 -2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.719 21.194 -3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.627 20.182 -2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.943 19.867 -0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.349 17.733 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.657 18.232 -2.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.799 16.773 -2.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.633 17.984 -4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.582 18.266 -2.661 1.00 0.00 H new TER 356 LYS A 25