USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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+ -165:sc= -0.0698 (180deg=-0.471) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.0054) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -156:sc= -0.0327 (180deg=-0.236) 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+ -169:sc= 0.286 (180deg=0.271) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -4.018 -16.541 -1.803 1.00 0.00 N ATOM 2 CA LYS A 1 -3.980 -16.252 -0.379 1.00 0.00 C ATOM 3 C LYS A 1 -2.615 -16.657 0.183 1.00 0.00 C ATOM 4 O LYS A 1 -2.130 -16.053 1.138 1.00 0.00 O ATOM 5 CB LYS A 1 -5.160 -16.916 0.333 1.00 0.00 C ATOM 6 CG LYS A 1 -5.654 -16.052 1.496 1.00 0.00 C ATOM 7 CD LYS A 1 -7.027 -15.451 1.187 1.00 0.00 C ATOM 8 CE LYS A 1 -7.055 -13.955 1.510 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.313 -13.598 2.202 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.824 -16.046 -2.236 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.134 -16.218 -2.246 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.123 -17.566 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.092 -15.182 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.972 -17.078 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.861 -17.896 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.712 -16.655 2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.938 -15.253 1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.267 -15.604 0.135 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.793 -15.966 1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.202 -13.696 2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.962 -13.377 0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.316 -12.580 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.123 -13.827 1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.386 -14.136 3.089 1.00 0.00 H new ATOM 19 N ASN A 2 -2.036 -17.677 -0.433 1.00 0.00 N ATOM 20 CA ASN A 2 -0.737 -18.169 -0.006 1.00 0.00 C ATOM 21 C ASN A 2 0.346 -17.176 -0.434 1.00 0.00 C ATOM 22 O ASN A 2 0.400 -16.772 -1.595 1.00 0.00 O ATOM 23 CB ASN A 2 -0.421 -19.519 -0.651 1.00 0.00 C ATOM 24 CG ASN A 2 -0.203 -20.597 0.413 1.00 0.00 C ATOM 25 OD1 ASN A 2 -1.069 -20.894 1.220 1.00 0.00 O ATOM 26 ND2 ASN A 2 0.999 -21.166 0.369 1.00 0.00 N ATOM 0 H ASN A 2 -2.442 -18.176 -1.224 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.759 -18.283 1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.239 -19.812 -1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.471 -19.430 -1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.242 -21.898 1.037 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.678 -20.870 -0.333 1.00 0.00 H new ATOM 32 N THR A 3 1.182 -16.811 0.528 1.00 0.00 N ATOM 33 CA THR A 3 2.259 -15.873 0.265 1.00 0.00 C ATOM 34 C THR A 3 1.775 -14.745 -0.648 1.00 0.00 C ATOM 35 O THR A 3 2.229 -14.623 -1.785 1.00 0.00 O ATOM 36 CB THR A 3 3.439 -16.658 -0.312 1.00 0.00 C ATOM 37 OG1 THR A 3 3.779 -17.581 0.718 1.00 0.00 O ATOM 38 CG2 THR A 3 4.694 -15.797 -0.471 1.00 0.00 C ATOM 0 H THR A 3 1.135 -17.148 1.490 1.00 0.00 H new ATOM 0 HA THR A 3 2.591 -15.386 1.182 1.00 0.00 H new ATOM 0 HB THR A 3 3.159 -17.073 -1.280 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.535 -18.132 0.427 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.501 -16.403 -0.884 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.482 -14.966 -1.144 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.994 -15.408 0.502 1.00 0.00 H new ATOM 46 N ALA A 4 0.858 -13.949 -0.117 1.00 0.00 N ATOM 47 CA ALA A 4 0.307 -12.835 -0.870 1.00 0.00 C ATOM 48 C ALA A 4 0.759 -11.521 -0.232 1.00 0.00 C ATOM 49 O ALA A 4 0.974 -10.530 -0.927 1.00 0.00 O ATOM 50 CB ALA A 4 -1.217 -12.963 -0.928 1.00 0.00 C ATOM 0 H ALA A 4 0.483 -14.054 0.826 1.00 0.00 H new ATOM 0 HA ALA A 4 0.674 -12.845 -1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.631 -12.128 -1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.485 -13.900 -1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.622 -12.953 0.084 1.00 0.00 H new ATOM 56 N GLY A 5 0.888 -11.553 1.087 1.00 0.00 N ATOM 57 CA GLY A 5 1.309 -10.377 1.827 1.00 0.00 C ATOM 58 C GLY A 5 2.718 -9.946 1.415 1.00 0.00 C ATOM 59 O GLY A 5 3.024 -8.754 1.390 1.00 0.00 O ATOM 0 H GLY A 5 0.708 -12.376 1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.609 -9.561 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.287 -10.588 2.896 1.00 0.00 H new ATOM 63 N GLU A 6 3.539 -10.938 1.102 1.00 0.00 N ATOM 64 CA GLU A 6 4.907 -10.676 0.692 1.00 0.00 C ATOM 65 C GLU A 6 4.931 -9.703 -0.488 1.00 0.00 C ATOM 66 O GLU A 6 5.958 -9.086 -0.767 1.00 0.00 O ATOM 67 CB GLU A 6 5.634 -11.977 0.346 1.00 0.00 C ATOM 68 CG GLU A 6 6.016 -12.747 1.612 1.00 0.00 C ATOM 69 CD GLU A 6 7.522 -12.671 1.867 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.081 -11.568 1.956 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.114 -13.812 1.975 1.00 0.00 O ATOM 0 H GLU A 6 3.282 -11.925 1.124 1.00 0.00 H new ATOM 0 HA GLU A 6 5.434 -10.215 1.527 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.996 -12.598 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.531 -11.754 -0.232 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.478 -12.338 2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.712 -13.789 1.513 1.00 0.00 H new ATOM 77 N MET A 7 3.788 -9.597 -1.150 1.00 0.00 N ATOM 78 CA MET A 7 3.666 -8.710 -2.294 1.00 0.00 C ATOM 79 C MET A 7 3.043 -7.374 -1.887 1.00 0.00 C ATOM 80 O MET A 7 3.749 -6.381 -1.713 1.00 0.00 O ATOM 81 CB MET A 7 2.797 -9.374 -3.363 1.00 0.00 C ATOM 82 CG MET A 7 2.318 -8.349 -4.394 1.00 0.00 C ATOM 83 SD MET A 7 2.588 -8.972 -6.045 1.00 0.00 S ATOM 84 CE MET A 7 0.909 -8.989 -6.649 1.00 0.00 C ATOM 0 H MET A 7 2.938 -10.111 -0.916 1.00 0.00 H new ATOM 0 HA MET A 7 4.663 -8.519 -2.691 1.00 0.00 H new ATOM 0 HB2 MET A 7 3.365 -10.159 -3.862 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.937 -9.852 -2.893 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.259 -8.138 -4.245 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.852 -7.409 -4.259 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.821 -9.715 -7.458 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.234 -9.264 -5.839 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.646 -7.998 -7.020 1.00 0.00 H new ATOM 92 N ALA A 8 1.725 -7.390 -1.746 1.00 0.00 N ATOM 93 CA ALA A 8 0.998 -6.191 -1.362 1.00 0.00 C ATOM 94 C ALA A 8 1.650 -5.581 -0.119 1.00 0.00 C ATOM 95 O ALA A 8 1.499 -4.388 0.143 1.00 0.00 O ATOM 96 CB ALA A 8 -0.475 -6.536 -1.138 1.00 0.00 C ATOM 0 H ALA A 8 1.142 -8.214 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 8 1.040 -5.446 -2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.020 -5.637 -0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.899 -6.938 -2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.558 -7.280 -0.346 1.00 0.00 H new ATOM 102 N GLY A 9 2.360 -6.427 0.613 1.00 0.00 N ATOM 103 CA GLY A 9 3.034 -5.986 1.822 1.00 0.00 C ATOM 104 C GLY A 9 3.975 -4.815 1.530 1.00 0.00 C ATOM 105 O GLY A 9 4.193 -3.960 2.387 1.00 0.00 O ATOM 0 H GLY A 9 2.483 -7.415 0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.295 -5.687 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.600 -6.814 2.250 1.00 0.00 H new ATOM 109 N ALA A 10 4.506 -4.813 0.316 1.00 0.00 N ATOM 110 CA ALA A 10 5.418 -3.762 -0.101 1.00 0.00 C ATOM 111 C ALA A 10 4.632 -2.669 -0.827 1.00 0.00 C ATOM 112 O ALA A 10 5.111 -1.545 -0.969 1.00 0.00 O ATOM 113 CB ALA A 10 6.524 -4.361 -0.971 1.00 0.00 C ATOM 0 H ALA A 10 4.322 -5.523 -0.393 1.00 0.00 H new ATOM 0 HA ALA A 10 5.897 -3.304 0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.208 -3.572 -1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.071 -5.110 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.082 -4.828 -1.851 1.00 0.00 H new ATOM 119 N PHE A 11 3.437 -3.037 -1.266 1.00 0.00 N ATOM 120 CA PHE A 11 2.580 -2.102 -1.974 1.00 0.00 C ATOM 121 C PHE A 11 1.957 -1.091 -1.009 1.00 0.00 C ATOM 122 O PHE A 11 1.819 0.087 -1.340 1.00 0.00 O ATOM 123 CB PHE A 11 1.463 -2.922 -2.625 1.00 0.00 C ATOM 124 CG PHE A 11 1.948 -3.865 -3.727 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.271 -3.938 -4.028 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.053 -4.631 -4.408 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.720 -4.813 -5.051 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.501 -5.506 -5.432 1.00 0.00 C ATOM 129 CZ PHE A 11 2.825 -5.579 -5.732 1.00 0.00 C ATOM 0 H PHE A 11 3.042 -3.970 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 11 3.162 -1.550 -2.712 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.959 -3.507 -1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.722 -2.241 -3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.981 -3.330 -3.488 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.001 -4.573 -4.169 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.772 -4.871 -5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.790 -6.114 -5.973 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.166 -6.245 -6.511 1.00 0.00 H new ATOM 138 N VAL A 12 1.598 -1.586 0.166 1.00 0.00 N ATOM 139 CA VAL A 12 0.994 -0.741 1.182 1.00 0.00 C ATOM 140 C VAL A 12 1.768 0.576 1.271 1.00 0.00 C ATOM 141 O VAL A 12 1.174 1.640 1.444 1.00 0.00 O ATOM 142 CB VAL A 12 0.930 -1.488 2.515 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.350 -2.321 2.616 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.170 -2.363 2.713 1.00 0.00 C ATOM 0 H VAL A 12 1.714 -2.562 0.437 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.034 -0.496 0.913 1.00 0.00 H new ATOM 0 HB VAL A 12 0.911 -0.747 3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.370 -2.842 3.573 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.218 -1.665 2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.375 -3.050 1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.099 -2.883 3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.233 -3.093 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.062 -1.737 2.706 1.00 0.00 H new ATOM 154 N ALA A 13 3.083 0.461 1.148 1.00 0.00 N ATOM 155 CA ALA A 13 3.945 1.629 1.212 1.00 0.00 C ATOM 156 C ALA A 13 3.775 2.454 -0.064 1.00 0.00 C ATOM 157 O ALA A 13 3.476 3.645 -0.004 1.00 0.00 O ATOM 158 CB ALA A 13 5.392 1.184 1.432 1.00 0.00 C ATOM 0 H ALA A 13 3.572 -0.423 1.004 1.00 0.00 H new ATOM 0 HA ALA A 13 3.669 2.265 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.039 2.060 1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.464 0.628 2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.706 0.546 0.606 1.00 0.00 H new ATOM 164 N VAL A 14 3.975 1.787 -1.192 1.00 0.00 N ATOM 165 CA VAL A 14 3.849 2.443 -2.482 1.00 0.00 C ATOM 166 C VAL A 14 2.520 3.200 -2.537 1.00 0.00 C ATOM 167 O VAL A 14 2.366 4.134 -3.321 1.00 0.00 O ATOM 168 CB VAL A 14 4.000 1.418 -3.608 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.794 2.072 -4.976 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.358 0.717 -3.533 1.00 0.00 C ATOM 0 H VAL A 14 4.223 0.799 -1.239 1.00 0.00 H new ATOM 0 HA VAL A 14 4.646 3.174 -2.618 1.00 0.00 H new ATOM 0 HB VAL A 14 3.226 0.662 -3.479 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.907 1.322 -5.759 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.794 2.502 -5.027 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.535 2.859 -5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.439 -0.006 -4.344 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.154 1.456 -3.624 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.449 0.201 -2.577 1.00 0.00 H new ATOM 180 N PHE A 15 1.596 2.768 -1.692 1.00 0.00 N ATOM 181 CA PHE A 15 0.285 3.393 -1.634 1.00 0.00 C ATOM 182 C PHE A 15 0.288 4.586 -0.677 1.00 0.00 C ATOM 183 O PHE A 15 -0.134 5.682 -1.042 1.00 0.00 O ATOM 184 CB PHE A 15 -0.692 2.338 -1.111 1.00 0.00 C ATOM 185 CG PHE A 15 -2.136 2.828 -0.996 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.871 3.048 -2.119 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.685 3.046 0.230 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.212 3.503 -2.012 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.025 3.501 0.336 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.761 3.720 -0.787 1.00 0.00 C ATOM 0 H PHE A 15 1.729 1.993 -1.042 1.00 0.00 H new ATOM 0 HA PHE A 15 0.002 3.755 -2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.665 1.473 -1.773 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.355 2.000 -0.131 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.435 2.877 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.101 2.873 1.122 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.796 3.677 -2.904 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.461 3.674 1.309 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.781 4.066 -0.706 1.00 0.00 H new ATOM 199 N LEU A 16 0.770 4.334 0.532 1.00 0.00 N ATOM 200 CA LEU A 16 0.834 5.372 1.544 1.00 0.00 C ATOM 201 C LEU A 16 1.796 6.470 1.083 1.00 0.00 C ATOM 202 O LEU A 16 1.456 7.652 1.116 1.00 0.00 O ATOM 203 CB LEU A 16 1.193 4.774 2.905 1.00 0.00 C ATOM 204 CG LEU A 16 1.235 5.752 4.080 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.127 6.418 4.289 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.739 5.065 5.351 1.00 0.00 C ATOM 0 H LEU A 16 1.120 3.424 0.832 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.144 5.836 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.471 3.990 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.169 4.295 2.823 1.00 0.00 H new ATOM 0 HG LEU A 16 1.946 6.542 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.069 7.108 5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.406 6.966 3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.877 5.655 4.497 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.758 5.784 6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.073 4.241 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.745 4.680 5.182 1.00 0.00 H new ATOM 217 N LEU A 17 2.977 6.039 0.664 1.00 0.00 N ATOM 218 CA LEU A 17 3.989 6.970 0.197 1.00 0.00 C ATOM 219 C LEU A 17 3.419 7.804 -0.952 1.00 0.00 C ATOM 220 O LEU A 17 3.824 8.948 -1.156 1.00 0.00 O ATOM 221 CB LEU A 17 5.276 6.226 -0.164 1.00 0.00 C ATOM 222 CG LEU A 17 5.889 6.566 -1.524 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.479 7.978 -1.522 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.920 5.515 -1.939 1.00 0.00 C ATOM 0 H LEU A 17 3.255 5.058 0.638 1.00 0.00 H new ATOM 0 HA LEU A 17 4.261 7.665 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.018 6.429 0.608 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.073 5.155 -0.137 1.00 0.00 H new ATOM 0 HG LEU A 17 5.095 6.550 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.908 8.194 -2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.693 8.701 -1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.257 8.046 -0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.340 5.781 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.717 5.475 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.438 4.540 -2.007 1.00 0.00 H new ATOM 235 N ALA A 18 2.487 7.199 -1.674 1.00 0.00 N ATOM 236 CA ALA A 18 1.856 7.872 -2.797 1.00 0.00 C ATOM 237 C ALA A 18 0.898 8.943 -2.272 1.00 0.00 C ATOM 238 O ALA A 18 0.810 10.032 -2.837 1.00 0.00 O ATOM 239 CB ALA A 18 1.148 6.839 -3.678 1.00 0.00 C ATOM 0 H ALA A 18 2.154 6.250 -1.503 1.00 0.00 H new ATOM 0 HA ALA A 18 2.603 8.372 -3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.674 7.343 -4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.876 6.117 -4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.389 6.320 -3.092 1.00 0.00 H new ATOM 245 N MET A 19 0.205 8.598 -1.198 1.00 0.00 N ATOM 246 CA MET A 19 -0.743 9.516 -0.590 1.00 0.00 C ATOM 247 C MET A 19 -0.028 10.522 0.315 1.00 0.00 C ATOM 248 O MET A 19 -0.666 11.384 0.916 1.00 0.00 O ATOM 249 CB MET A 19 -1.765 8.727 0.231 1.00 0.00 C ATOM 250 CG MET A 19 -3.170 8.871 -0.359 1.00 0.00 C ATOM 251 SD MET A 19 -4.214 9.780 0.766 1.00 0.00 S ATOM 252 CE MET A 19 -4.701 8.464 1.871 1.00 0.00 C ATOM 0 H MET A 19 0.281 7.694 -0.732 1.00 0.00 H new ATOM 0 HA MET A 19 -1.249 10.065 -1.384 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.483 7.674 0.255 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.761 9.082 1.262 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.119 9.386 -1.318 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.596 7.886 -0.548 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.361 8.862 2.642 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.224 7.691 1.308 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.815 8.035 2.339 1.00 0.00 H new ATOM 260 N PHE A 20 1.288 10.379 0.382 1.00 0.00 N ATOM 261 CA PHE A 20 2.096 11.264 1.203 1.00 0.00 C ATOM 262 C PHE A 20 2.569 12.477 0.400 1.00 0.00 C ATOM 263 O PHE A 20 2.868 13.526 0.970 1.00 0.00 O ATOM 264 CB PHE A 20 3.316 10.462 1.659 1.00 0.00 C ATOM 265 CG PHE A 20 4.269 11.241 2.567 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.970 12.296 2.072 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.416 10.877 3.869 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.856 13.018 2.914 1.00 0.00 C ATOM 269 CE2 PHE A 20 5.301 11.601 4.712 1.00 0.00 C ATOM 270 CZ PHE A 20 6.002 12.656 4.217 1.00 0.00 C ATOM 0 H PHE A 20 1.814 9.663 -0.119 1.00 0.00 H new ATOM 0 HA PHE A 20 1.509 11.627 2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.976 9.571 2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.864 10.123 0.780 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.853 12.585 1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.860 10.038 4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.414 13.855 2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.417 11.313 5.747 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.674 13.206 4.858 1.00 0.00 H new ATOM 279 N TYR A 21 2.623 12.294 -0.912 1.00 0.00 N ATOM 280 CA TYR A 21 3.054 13.360 -1.799 1.00 0.00 C ATOM 281 C TYR A 21 2.272 14.648 -1.531 1.00 0.00 C ATOM 282 O TYR A 21 2.813 15.602 -0.976 1.00 0.00 O ATOM 283 CB TYR A 21 2.748 12.878 -3.219 1.00 0.00 C ATOM 284 CG TYR A 21 3.792 11.914 -3.787 1.00 0.00 C ATOM 285 CD1 TYR A 21 3.763 10.580 -3.434 1.00 0.00 C ATOM 286 CD2 TYR A 21 4.760 12.378 -4.653 1.00 0.00 C ATOM 287 CE1 TYR A 21 4.746 9.673 -3.969 1.00 0.00 C ATOM 288 CE2 TYR A 21 5.743 11.472 -5.188 1.00 0.00 C ATOM 289 CZ TYR A 21 5.686 10.163 -4.820 1.00 0.00 C ATOM 290 OH TYR A 21 6.614 9.307 -5.325 1.00 0.00 O ATOM 0 H TYR A 21 2.375 11.423 -1.381 1.00 0.00 H new ATOM 0 HA TYR A 21 4.112 13.578 -1.650 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.775 12.387 -3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.671 13.744 -3.877 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.004 10.216 -2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.781 13.422 -4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.736 8.627 -3.700 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.507 11.823 -5.865 1.00 0.00 H new ATOM 0 HH TYR A 21 7.221 9.796 -5.919 1.00 0.00 H new ATOM 299 N GLU A 22 1.011 14.631 -1.938 1.00 0.00 N ATOM 300 CA GLU A 22 0.149 15.785 -1.748 1.00 0.00 C ATOM 301 C GLU A 22 -1.253 15.337 -1.329 1.00 0.00 C ATOM 302 O GLU A 22 -2.193 16.129 -1.349 1.00 0.00 O ATOM 303 CB GLU A 22 0.094 16.642 -3.014 1.00 0.00 C ATOM 304 CG GLU A 22 1.229 17.669 -3.031 1.00 0.00 C ATOM 305 CD GLU A 22 0.739 19.036 -2.548 1.00 0.00 C ATOM 306 OE1 GLU A 22 -0.161 19.626 -3.166 1.00 0.00 O ATOM 307 OE2 GLU A 22 1.327 19.483 -1.490 1.00 0.00 O ATOM 0 H GLU A 22 0.566 13.837 -2.398 1.00 0.00 H new ATOM 0 HA GLU A 22 0.567 16.399 -0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.164 16.002 -3.894 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.866 17.155 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.045 17.325 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.629 17.758 -4.041 1.00 0.00 H new ATOM 313 N GLY A 23 -1.347 14.069 -0.956 1.00 0.00 N ATOM 314 CA GLY A 23 -2.618 13.507 -0.532 1.00 0.00 C ATOM 315 C GLY A 23 -3.427 13.012 -1.733 1.00 0.00 C ATOM 316 O GLY A 23 -3.979 11.913 -1.704 1.00 0.00 O ATOM 0 H GLY A 23 -0.564 13.415 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.443 12.682 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.190 14.260 0.011 1.00 0.00 H new ATOM 320 N LEU A 24 -3.471 13.848 -2.760 1.00 0.00 N ATOM 321 CA LEU A 24 -4.204 13.510 -3.969 1.00 0.00 C ATOM 322 C LEU A 24 -3.809 12.102 -4.422 1.00 0.00 C ATOM 323 O LEU A 24 -4.665 11.309 -4.810 1.00 0.00 O ATOM 324 CB LEU A 24 -3.994 14.582 -5.040 1.00 0.00 C ATOM 325 CG LEU A 24 -2.763 14.406 -5.932 1.00 0.00 C ATOM 326 CD1 LEU A 24 -2.964 15.093 -7.284 1.00 0.00 C ATOM 327 CD2 LEU A 24 -1.499 14.895 -5.223 1.00 0.00 C ATOM 0 H LEU A 24 -3.011 14.758 -2.780 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.276 13.494 -3.773 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.878 14.610 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.925 15.552 -4.547 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.631 13.342 -6.128 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.075 14.953 -7.899 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.827 14.658 -7.789 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.134 16.158 -7.129 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.639 14.759 -5.878 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.605 15.952 -4.978 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.351 14.323 -4.307 1.00 0.00 H new ATOM 338 N LYS A 25 -2.514 11.835 -4.356 1.00 0.00 N ATOM 339 CA LYS A 25 -1.996 10.538 -4.755 1.00 0.00 C ATOM 340 C LYS A 25 -2.133 9.559 -3.587 1.00 0.00 C ATOM 341 O LYS A 25 -2.590 8.431 -3.769 1.00 0.00 O ATOM 342 CB LYS A 25 -0.564 10.670 -5.280 1.00 0.00 C ATOM 343 CG LYS A 25 -0.558 11.110 -6.745 1.00 0.00 C ATOM 344 CD LYS A 25 0.788 10.803 -7.404 1.00 0.00 C ATOM 345 CE LYS A 25 1.507 12.090 -7.811 1.00 0.00 C ATOM 346 NZ LYS A 25 2.134 12.727 -6.631 1.00 0.00 N ATOM 0 H LYS A 25 -1.807 12.495 -4.032 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.579 10.134 -5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.016 11.394 -4.676 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.047 9.716 -5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.356 10.600 -7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.763 12.179 -6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.413 10.236 -6.714 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.632 10.176 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.268 11.868 -8.559 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.799 12.779 -8.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.455 13.684 -6.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.440 12.787 -5.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.948 12.159 -6.321 1.00 0.00 H new TER 356 LYS A 25