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=-0.00295 X(o=-0.003,f=-0.086) USER MOD Single : A 3 THR OG1 : rot 39:sc= 0.403 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+ -138:sc= -0.883 (180deg=-2.26) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.849 -19.051 -4.086 1.00 0.00 N ATOM 2 CA LYS A 1 -0.042 -18.032 -4.736 1.00 0.00 C ATOM 3 C LYS A 1 1.108 -17.632 -3.809 1.00 0.00 C ATOM 4 O LYS A 1 0.905 -16.893 -2.847 1.00 0.00 O ATOM 5 CB LYS A 1 -0.916 -16.856 -5.175 1.00 0.00 C ATOM 6 CG LYS A 1 -0.619 -16.463 -6.623 1.00 0.00 C ATOM 7 CD LYS A 1 -1.764 -15.639 -7.215 1.00 0.00 C ATOM 8 CE LYS A 1 -1.964 -15.961 -8.697 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.880 -14.981 -9.322 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.632 -19.326 -4.713 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.260 -19.883 -3.883 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.234 -18.674 -3.196 1.00 0.00 H new ATOM 0 HA LYS A 1 0.405 -18.424 -5.649 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.968 -17.123 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.740 -16.003 -4.520 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.306 -15.888 -6.665 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.464 -17.360 -7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.684 -15.843 -6.668 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.551 -14.577 -7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.003 -15.948 -9.211 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.370 -16.967 -8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.005 -15.215 -10.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.802 -15.013 -8.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.478 -14.026 -9.236 1.00 0.00 H new ATOM 19 N ASN A 2 2.289 -18.137 -4.132 1.00 0.00 N ATOM 20 CA ASN A 2 3.471 -17.841 -3.340 1.00 0.00 C ATOM 21 C ASN A 2 3.694 -16.328 -3.311 1.00 0.00 C ATOM 22 O ASN A 2 3.195 -15.606 -4.174 1.00 0.00 O ATOM 23 CB ASN A 2 4.716 -18.491 -3.947 1.00 0.00 C ATOM 24 CG ASN A 2 5.313 -19.528 -2.993 1.00 0.00 C ATOM 25 OD1 ASN A 2 4.637 -20.413 -2.496 1.00 0.00 O ATOM 26 ND2 ASN A 2 6.614 -19.369 -2.767 1.00 0.00 N ATOM 0 H ASN A 2 2.453 -18.749 -4.931 1.00 0.00 H new ATOM 0 HA ASN A 2 3.312 -18.234 -2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.458 -18.968 -4.893 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.459 -17.725 -4.169 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.106 -20.010 -2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.120 -18.606 -3.216 1.00 0.00 H new ATOM 32 N THR A 3 4.443 -15.891 -2.309 1.00 0.00 N ATOM 33 CA THR A 3 4.739 -14.476 -2.156 1.00 0.00 C ATOM 34 C THR A 3 3.489 -13.638 -2.438 1.00 0.00 C ATOM 35 O THR A 3 3.325 -13.113 -3.538 1.00 0.00 O ATOM 36 CB THR A 3 5.917 -14.137 -3.070 1.00 0.00 C ATOM 37 OG1 THR A 3 5.479 -14.542 -4.365 1.00 0.00 O ATOM 38 CG2 THR A 3 7.140 -15.017 -2.799 1.00 0.00 C ATOM 0 H THR A 3 4.854 -16.492 -1.595 1.00 0.00 H new ATOM 0 HA THR A 3 5.027 -14.240 -1.132 1.00 0.00 H new ATOM 0 HB THR A 3 6.187 -13.089 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.532 -14.315 -4.476 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.948 -14.735 -3.474 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.465 -14.880 -1.768 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.879 -16.063 -2.962 1.00 0.00 H new ATOM 46 N ALA A 4 2.642 -13.538 -1.425 1.00 0.00 N ATOM 47 CA ALA A 4 1.413 -12.772 -1.549 1.00 0.00 C ATOM 48 C ALA A 4 1.513 -11.513 -0.686 1.00 0.00 C ATOM 49 O ALA A 4 0.940 -10.478 -1.024 1.00 0.00 O ATOM 50 CB ALA A 4 0.222 -13.651 -1.163 1.00 0.00 C ATOM 0 H ALA A 4 2.782 -13.975 -0.514 1.00 0.00 H new ATOM 0 HA ALA A 4 1.262 -12.453 -2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.700 -13.076 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.179 -14.516 -1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.337 -13.988 -0.133 1.00 0.00 H new ATOM 56 N GLY A 5 2.244 -11.642 0.411 1.00 0.00 N ATOM 57 CA GLY A 5 2.426 -10.527 1.325 1.00 0.00 C ATOM 58 C GLY A 5 3.534 -9.592 0.837 1.00 0.00 C ATOM 59 O GLY A 5 3.452 -8.379 1.017 1.00 0.00 O ATOM 0 H GLY A 5 2.718 -12.502 0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.492 -9.972 1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.674 -10.903 2.318 1.00 0.00 H new ATOM 63 N GLU A 6 4.545 -10.194 0.227 1.00 0.00 N ATOM 64 CA GLU A 6 5.668 -9.431 -0.288 1.00 0.00 C ATOM 65 C GLU A 6 5.175 -8.334 -1.235 1.00 0.00 C ATOM 66 O GLU A 6 5.894 -7.373 -1.505 1.00 0.00 O ATOM 67 CB GLU A 6 6.677 -10.345 -0.988 1.00 0.00 C ATOM 68 CG GLU A 6 7.872 -10.639 -0.078 1.00 0.00 C ATOM 69 CD GLU A 6 8.939 -11.446 -0.820 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.639 -12.078 -1.844 1.00 0.00 O ATOM 71 OE2 GLU A 6 10.119 -11.400 -0.298 1.00 0.00 O ATOM 0 H GLU A 6 4.609 -11.201 0.078 1.00 0.00 H new ATOM 0 HA GLU A 6 6.176 -8.958 0.552 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.192 -11.279 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.023 -9.874 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.301 -9.703 0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.538 -11.192 0.800 1.00 0.00 H new ATOM 77 N MET A 7 3.953 -8.515 -1.712 1.00 0.00 N ATOM 78 CA MET A 7 3.355 -7.552 -2.622 1.00 0.00 C ATOM 79 C MET A 7 2.450 -6.574 -1.869 1.00 0.00 C ATOM 80 O MET A 7 2.790 -5.403 -1.715 1.00 0.00 O ATOM 81 CB MET A 7 2.538 -8.292 -3.683 1.00 0.00 C ATOM 82 CG MET A 7 3.194 -8.177 -5.060 1.00 0.00 C ATOM 83 SD MET A 7 2.183 -7.176 -6.138 1.00 0.00 S ATOM 84 CE MET A 7 1.217 -8.451 -6.929 1.00 0.00 C ATOM 0 H MET A 7 3.360 -9.314 -1.486 1.00 0.00 H new ATOM 0 HA MET A 7 4.155 -6.984 -3.097 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.444 -9.342 -3.408 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.529 -7.882 -3.722 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.185 -7.734 -4.964 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.328 -9.169 -5.492 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.527 -7.996 -7.640 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.881 -9.137 -7.455 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.652 -9.000 -6.175 1.00 0.00 H new ATOM 92 N ALA A 8 1.317 -7.093 -1.421 1.00 0.00 N ATOM 93 CA ALA A 8 0.360 -6.280 -0.688 1.00 0.00 C ATOM 94 C ALA A 8 1.065 -5.613 0.495 1.00 0.00 C ATOM 95 O ALA A 8 0.642 -4.556 0.958 1.00 0.00 O ATOM 96 CB ALA A 8 -0.818 -7.151 -0.249 1.00 0.00 C ATOM 0 H ALA A 8 1.039 -8.066 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.038 -5.489 -1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.536 -6.542 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.302 -7.578 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.457 -7.954 0.393 1.00 0.00 H new ATOM 102 N GLY A 9 2.130 -6.259 0.949 1.00 0.00 N ATOM 103 CA GLY A 9 2.898 -5.741 2.068 1.00 0.00 C ATOM 104 C GLY A 9 3.777 -4.566 1.634 1.00 0.00 C ATOM 105 O GLY A 9 4.043 -3.661 2.423 1.00 0.00 O ATOM 0 H GLY A 9 2.478 -7.136 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.222 -5.420 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.522 -6.533 2.483 1.00 0.00 H new ATOM 109 N ALA A 10 4.202 -4.618 0.381 1.00 0.00 N ATOM 110 CA ALA A 10 5.045 -3.570 -0.168 1.00 0.00 C ATOM 111 C ALA A 10 4.163 -2.486 -0.791 1.00 0.00 C ATOM 112 O ALA A 10 4.606 -1.355 -0.984 1.00 0.00 O ATOM 113 CB ALA A 10 6.024 -4.176 -1.177 1.00 0.00 C ATOM 0 H ALA A 10 3.978 -5.370 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 10 5.637 -3.103 0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.656 -3.389 -1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.647 -4.918 -0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.467 -4.653 -1.984 1.00 0.00 H new ATOM 119 N PHE A 11 2.930 -2.869 -1.088 1.00 0.00 N ATOM 120 CA PHE A 11 1.983 -1.944 -1.685 1.00 0.00 C ATOM 121 C PHE A 11 1.458 -0.950 -0.647 1.00 0.00 C ATOM 122 O PHE A 11 1.405 0.251 -0.903 1.00 0.00 O ATOM 123 CB PHE A 11 0.813 -2.780 -2.210 1.00 0.00 C ATOM 124 CG PHE A 11 -0.510 -2.014 -2.296 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.669 -1.035 -3.228 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.525 -2.312 -1.442 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.897 -0.325 -3.307 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.752 -1.602 -1.522 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.912 -0.623 -2.453 1.00 0.00 C ATOM 0 H PHE A 11 2.565 -3.808 -0.926 1.00 0.00 H new ATOM 0 HA PHE A 11 2.467 -1.376 -2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.066 -3.160 -3.200 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.678 -3.646 -1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.137 -0.798 -3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.398 -3.089 -0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.024 0.452 -4.046 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.558 -1.839 -0.844 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.845 -0.083 -2.514 1.00 0.00 H new ATOM 138 N VAL A 12 1.083 -1.489 0.504 1.00 0.00 N ATOM 139 CA VAL A 12 0.564 -0.664 1.582 1.00 0.00 C ATOM 140 C VAL A 12 1.390 0.620 1.680 1.00 0.00 C ATOM 141 O VAL A 12 0.846 1.696 1.924 1.00 0.00 O ATOM 142 CB VAL A 12 0.543 -1.461 2.888 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.781 -2.209 3.054 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.730 -2.425 2.961 1.00 0.00 C ATOM 0 H VAL A 12 1.128 -2.486 0.714 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.466 -0.373 1.377 1.00 0.00 H new ATOM 0 HB VAL A 12 0.633 -0.754 3.713 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.769 -2.767 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.604 -1.494 3.068 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.915 -2.900 2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.692 -2.979 3.899 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.684 -3.123 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.661 -1.860 2.911 1.00 0.00 H new ATOM 154 N ALA A 13 2.691 0.465 1.483 1.00 0.00 N ATOM 155 CA ALA A 13 3.598 1.598 1.545 1.00 0.00 C ATOM 156 C ALA A 13 3.529 2.373 0.228 1.00 0.00 C ATOM 157 O ALA A 13 3.341 3.589 0.227 1.00 0.00 O ATOM 158 CB ALA A 13 5.013 1.105 1.858 1.00 0.00 C ATOM 0 H ALA A 13 3.139 -0.429 1.280 1.00 0.00 H new ATOM 0 HA ALA A 13 3.306 2.279 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.693 1.956 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.014 0.587 2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.341 0.421 1.076 1.00 0.00 H new ATOM 164 N VAL A 14 3.685 1.638 -0.864 1.00 0.00 N ATOM 165 CA VAL A 14 3.644 2.243 -2.185 1.00 0.00 C ATOM 166 C VAL A 14 2.336 3.020 -2.344 1.00 0.00 C ATOM 167 O VAL A 14 2.224 3.881 -3.215 1.00 0.00 O ATOM 168 CB VAL A 14 3.834 1.167 -3.257 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.633 1.749 -4.658 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.206 0.504 -3.130 1.00 0.00 C ATOM 0 H VAL A 14 3.840 0.630 -0.861 1.00 0.00 H new ATOM 0 HA VAL A 14 4.461 2.954 -2.307 1.00 0.00 H new ATOM 0 HB VAL A 14 3.076 0.400 -3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.773 0.964 -5.402 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.624 2.153 -4.743 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.358 2.545 -4.829 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.316 -0.256 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.986 1.256 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.296 0.039 -2.148 1.00 0.00 H new ATOM 180 N PHE A 15 1.379 2.689 -1.488 1.00 0.00 N ATOM 181 CA PHE A 15 0.084 3.347 -1.523 1.00 0.00 C ATOM 182 C PHE A 15 0.050 4.543 -0.570 1.00 0.00 C ATOM 183 O PHE A 15 -0.517 5.584 -0.896 1.00 0.00 O ATOM 184 CB PHE A 15 -0.952 2.317 -1.067 1.00 0.00 C ATOM 185 CG PHE A 15 -2.290 2.927 -0.642 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.134 3.432 -1.580 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.634 2.962 0.673 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.376 3.998 -1.186 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.875 3.526 1.066 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.720 4.033 0.129 1.00 0.00 C ATOM 0 H PHE A 15 1.475 1.974 -0.767 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.120 3.713 -2.529 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.128 1.610 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.542 1.749 -0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.861 3.403 -2.624 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.963 2.561 1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.047 4.400 -1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.149 3.553 2.110 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.664 4.463 0.429 1.00 0.00 H new ATOM 199 N LEU A 16 0.665 4.354 0.588 1.00 0.00 N ATOM 200 CA LEU A 16 0.714 5.404 1.591 1.00 0.00 C ATOM 201 C LEU A 16 1.722 6.470 1.158 1.00 0.00 C ATOM 202 O LEU A 16 1.430 7.664 1.212 1.00 0.00 O ATOM 203 CB LEU A 16 0.997 4.813 2.973 1.00 0.00 C ATOM 204 CG LEU A 16 1.887 5.653 3.892 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.125 6.863 4.436 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.480 4.798 5.013 1.00 0.00 C ATOM 0 H LEU A 16 1.134 3.488 0.854 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.255 5.897 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.045 4.645 3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.464 3.837 2.840 1.00 0.00 H new ATOM 0 HG LEU A 16 2.721 6.035 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.780 7.443 5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.792 7.487 3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.259 6.522 5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.108 5.420 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.674 4.366 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.081 3.998 4.581 1.00 0.00 H new ATOM 217 N LEU A 17 2.888 6.000 0.739 1.00 0.00 N ATOM 218 CA LEU A 17 3.941 6.899 0.298 1.00 0.00 C ATOM 219 C LEU A 17 3.427 7.749 -0.866 1.00 0.00 C ATOM 220 O LEU A 17 3.880 8.875 -1.063 1.00 0.00 O ATOM 221 CB LEU A 17 5.213 6.113 -0.029 1.00 0.00 C ATOM 222 CG LEU A 17 5.897 6.465 -1.352 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.290 7.944 -1.389 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.094 5.547 -1.611 1.00 0.00 C ATOM 0 H LEU A 17 3.127 5.009 0.696 1.00 0.00 H new ATOM 0 HA LEU A 17 4.215 7.587 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.928 6.266 0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.967 5.051 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 17 5.184 6.301 -2.160 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.774 8.168 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.397 8.560 -1.282 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.979 8.158 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.562 5.818 -2.557 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.818 5.656 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.755 4.512 -1.657 1.00 0.00 H new ATOM 235 N ALA A 18 2.488 7.176 -1.605 1.00 0.00 N ATOM 236 CA ALA A 18 1.907 7.867 -2.743 1.00 0.00 C ATOM 237 C ALA A 18 0.927 8.931 -2.244 1.00 0.00 C ATOM 238 O ALA A 18 0.851 10.022 -2.805 1.00 0.00 O ATOM 239 CB ALA A 18 1.241 6.850 -3.672 1.00 0.00 C ATOM 0 H ALA A 18 2.115 6.241 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 18 2.680 8.376 -3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.805 7.368 -4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.986 6.135 -4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.457 6.321 -3.130 1.00 0.00 H new ATOM 245 N MET A 19 0.203 8.574 -1.193 1.00 0.00 N ATOM 246 CA MET A 19 -0.769 9.485 -0.611 1.00 0.00 C ATOM 247 C MET A 19 -0.099 10.446 0.373 1.00 0.00 C ATOM 248 O MET A 19 -0.762 11.295 0.966 1.00 0.00 O ATOM 249 CB MET A 19 -1.849 8.682 0.115 1.00 0.00 C ATOM 250 CG MET A 19 -3.214 8.868 -0.554 1.00 0.00 C ATOM 251 SD MET A 19 -4.405 9.450 0.640 1.00 0.00 S ATOM 252 CE MET A 19 -5.809 9.719 -0.428 1.00 0.00 C ATOM 0 H MET A 19 0.270 7.668 -0.730 1.00 0.00 H new ATOM 0 HA MET A 19 -1.217 10.071 -1.414 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.582 7.625 0.117 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.904 8.999 1.157 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.132 9.581 -1.375 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.549 7.924 -0.984 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.649 10.087 0.161 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.551 10.454 -1.190 1.00 0.00 H new ATOM 0 HE3 MET A 19 -6.086 8.780 -0.908 1.00 0.00 H new ATOM 260 N PHE A 20 1.208 10.281 0.516 1.00 0.00 N ATOM 261 CA PHE A 20 1.974 11.123 1.418 1.00 0.00 C ATOM 262 C PHE A 20 2.608 12.297 0.667 1.00 0.00 C ATOM 263 O PHE A 20 2.449 13.450 1.065 1.00 0.00 O ATOM 264 CB PHE A 20 3.085 10.252 2.008 1.00 0.00 C ATOM 265 CG PHE A 20 3.964 10.973 3.032 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.771 11.993 2.636 1.00 0.00 C ATOM 267 CD2 PHE A 20 3.938 10.594 4.338 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.587 12.662 3.587 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.753 11.263 5.288 1.00 0.00 C ATOM 270 CZ PHE A 20 5.561 12.283 4.892 1.00 0.00 C ATOM 0 H PHE A 20 1.756 9.576 0.022 1.00 0.00 H new ATOM 0 HA PHE A 20 1.322 11.530 2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.635 9.379 2.481 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.715 9.886 1.197 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.792 12.294 1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.297 9.784 4.652 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.228 13.472 3.273 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.732 10.962 6.325 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.182 12.792 5.615 1.00 0.00 H new ATOM 279 N TYR A 21 3.311 11.961 -0.404 1.00 0.00 N ATOM 280 CA TYR A 21 3.969 12.972 -1.214 1.00 0.00 C ATOM 281 C TYR A 21 2.944 13.823 -1.967 1.00 0.00 C ATOM 282 O TYR A 21 3.106 15.037 -2.085 1.00 0.00 O ATOM 283 CB TYR A 21 4.824 12.210 -2.228 1.00 0.00 C ATOM 284 CG TYR A 21 4.081 11.834 -3.512 1.00 0.00 C ATOM 285 CD1 TYR A 21 3.200 10.773 -3.513 1.00 0.00 C ATOM 286 CD2 TYR A 21 4.293 12.558 -4.668 1.00 0.00 C ATOM 287 CE1 TYR A 21 2.500 10.419 -4.721 1.00 0.00 C ATOM 288 CE2 TYR A 21 3.595 12.204 -5.876 1.00 0.00 C ATOM 289 CZ TYR A 21 2.733 11.153 -5.843 1.00 0.00 C ATOM 290 OH TYR A 21 2.073 10.819 -6.984 1.00 0.00 O ATOM 0 H TYR A 21 3.439 11.003 -0.730 1.00 0.00 H new ATOM 0 HA TYR A 21 4.560 13.641 -0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.691 12.818 -2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.201 11.301 -1.759 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.035 10.207 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.982 13.390 -4.666 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.807 9.591 -4.736 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.752 12.761 -6.788 1.00 0.00 H new ATOM 0 HH TYR A 21 2.336 11.429 -7.705 1.00 0.00 H new ATOM 299 N GLU A 22 1.912 13.153 -2.458 1.00 0.00 N ATOM 300 CA GLU A 22 0.861 13.833 -3.196 1.00 0.00 C ATOM 301 C GLU A 22 -0.133 14.481 -2.230 1.00 0.00 C ATOM 302 O GLU A 22 -0.775 15.475 -2.567 1.00 0.00 O ATOM 303 CB GLU A 22 0.149 12.870 -4.149 1.00 0.00 C ATOM 304 CG GLU A 22 -0.935 12.076 -3.418 1.00 0.00 C ATOM 305 CD GLU A 22 -1.432 10.910 -4.275 1.00 0.00 C ATOM 306 OE1 GLU A 22 -0.705 10.438 -5.162 1.00 0.00 O ATOM 307 OE2 GLU A 22 -2.619 10.493 -3.992 1.00 0.00 O ATOM 0 H GLU A 22 1.781 12.146 -2.359 1.00 0.00 H new ATOM 0 HA GLU A 22 1.318 14.618 -3.798 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.297 13.430 -4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.874 12.184 -4.587 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.540 11.697 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.769 12.733 -3.173 1.00 0.00 H new ATOM 313 N GLY A 23 -0.229 13.893 -1.046 1.00 0.00 N ATOM 314 CA GLY A 23 -1.133 14.400 -0.029 1.00 0.00 C ATOM 315 C GLY A 23 -0.453 15.475 0.822 1.00 0.00 C ATOM 316 O GLY A 23 -0.586 15.478 2.045 1.00 0.00 O ATOM 0 H GLY A 23 0.305 13.070 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.023 14.815 -0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.464 13.581 0.610 1.00 0.00 H new ATOM 320 N LEU A 24 0.261 16.359 0.143 1.00 0.00 N ATOM 321 CA LEU A 24 0.962 17.435 0.822 1.00 0.00 C ATOM 322 C LEU A 24 -0.053 18.330 1.534 1.00 0.00 C ATOM 323 O LEU A 24 0.127 18.673 2.702 1.00 0.00 O ATOM 324 CB LEU A 24 1.865 18.188 -0.157 1.00 0.00 C ATOM 325 CG LEU A 24 3.182 17.500 -0.522 1.00 0.00 C ATOM 326 CD1 LEU A 24 3.464 17.614 -2.020 1.00 0.00 C ATOM 327 CD2 LEU A 24 4.336 18.043 0.322 1.00 0.00 C ATOM 0 H LEU A 24 0.370 16.353 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 24 1.626 17.033 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.304 18.365 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.095 19.165 0.269 1.00 0.00 H new ATOM 0 HG LEU A 24 3.087 16.438 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.406 17.117 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.657 17.141 -2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.531 18.666 -2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.260 17.537 0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.441 19.114 0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.130 17.865 1.377 1.00 0.00 H new ATOM 338 N LYS A 25 -1.099 18.683 0.802 1.00 0.00 N ATOM 339 CA LYS A 25 -2.145 19.532 1.349 1.00 0.00 C ATOM 340 C LYS A 25 -2.458 19.089 2.780 1.00 0.00 C ATOM 341 O LYS A 25 -2.729 19.919 3.645 1.00 0.00 O ATOM 342 CB LYS A 25 -3.366 19.541 0.427 1.00 0.00 C ATOM 343 CG LYS A 25 -3.265 20.667 -0.604 1.00 0.00 C ATOM 344 CD LYS A 25 -1.968 20.560 -1.408 1.00 0.00 C ATOM 345 CE LYS A 25 -2.029 19.391 -2.393 1.00 0.00 C ATOM 346 NZ LYS A 25 -0.712 18.722 -2.486 1.00 0.00 N ATOM 0 H LYS A 25 -1.245 18.397 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.807 20.567 1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.448 18.582 -0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.273 19.665 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.120 20.625 -1.279 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.305 21.632 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.795 21.489 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.125 20.425 -0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.785 18.675 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.330 19.752 -3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.506 18.497 -3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.025 19.354 -2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.728 17.844 -1.929 1.00 0.00 H new TER 356 LYS A 25