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+ 151:sc= 0.0121 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0383) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 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+ -173:sc= 0 (180deg=-0.0265) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.425 -21.357 5.019 1.00 0.00 N ATOM 2 CA LYS A 1 -1.262 -20.595 4.595 1.00 0.00 C ATOM 3 C LYS A 1 -1.612 -19.799 3.336 1.00 0.00 C ATOM 4 O LYS A 1 -2.486 -20.197 2.567 1.00 0.00 O ATOM 5 CB LYS A 1 -0.051 -21.515 4.424 1.00 0.00 C ATOM 6 CG LYS A 1 1.213 -20.869 4.993 1.00 0.00 C ATOM 7 CD LYS A 1 2.466 -21.608 4.521 1.00 0.00 C ATOM 8 CE LYS A 1 2.603 -22.959 5.225 1.00 0.00 C ATOM 9 NZ LYS A 1 2.110 -24.049 4.356 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.115 -22.219 5.510 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.002 -20.780 5.664 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.992 -21.618 4.187 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.979 -19.874 5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.237 -22.464 4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.094 -21.738 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.264 -19.825 4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.171 -20.876 6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.419 -21.759 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.348 -20.999 4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.647 -23.136 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.041 -22.948 6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.671 -24.788 4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.406 -23.671 3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.906 -24.456 3.824 1.00 0.00 H new ATOM 19 N ASN A 2 -0.912 -18.687 3.164 1.00 0.00 N ATOM 20 CA ASN A 2 -1.137 -17.831 2.012 1.00 0.00 C ATOM 21 C ASN A 2 -0.058 -16.746 1.969 1.00 0.00 C ATOM 22 O ASN A 2 -0.037 -15.853 2.813 1.00 0.00 O ATOM 23 CB ASN A 2 -2.499 -17.140 2.097 1.00 0.00 C ATOM 24 CG ASN A 2 -2.678 -16.136 0.956 1.00 0.00 C ATOM 25 OD1 ASN A 2 -2.176 -16.309 -0.142 1.00 0.00 O ATOM 26 ND2 ASN A 2 -3.418 -15.078 1.278 1.00 0.00 N ATOM 0 H ASN A 2 -0.188 -18.359 3.804 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.104 -18.454 1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.292 -17.886 2.057 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.591 -16.628 3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.595 -14.350 0.586 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.809 -14.995 2.217 1.00 0.00 H new ATOM 32 N THR A 3 0.811 -16.861 0.975 1.00 0.00 N ATOM 33 CA THR A 3 1.890 -15.901 0.811 1.00 0.00 C ATOM 34 C THR A 3 1.518 -14.857 -0.244 1.00 0.00 C ATOM 35 O THR A 3 2.059 -14.867 -1.350 1.00 0.00 O ATOM 36 CB THR A 3 3.166 -16.677 0.476 1.00 0.00 C ATOM 37 OG1 THR A 3 3.602 -17.187 1.732 1.00 0.00 O ATOM 38 CG2 THR A 3 4.306 -15.761 0.028 1.00 0.00 C ATOM 0 H THR A 3 0.790 -17.603 0.276 1.00 0.00 H new ATOM 0 HA THR A 3 2.065 -15.341 1.729 1.00 0.00 H new ATOM 0 HB THR A 3 2.954 -17.403 -0.309 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.424 -17.705 1.607 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.188 -16.361 -0.198 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.003 -15.212 -0.864 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.541 -15.056 0.825 1.00 0.00 H new ATOM 46 N ALA A 4 0.600 -13.981 0.135 1.00 0.00 N ATOM 47 CA ALA A 4 0.149 -12.933 -0.765 1.00 0.00 C ATOM 48 C ALA A 4 0.625 -11.577 -0.239 1.00 0.00 C ATOM 49 O ALA A 4 0.927 -10.675 -1.019 1.00 0.00 O ATOM 50 CB ALA A 4 -1.372 -13.001 -0.909 1.00 0.00 C ATOM 0 H ALA A 4 0.156 -13.975 1.053 1.00 0.00 H new ATOM 0 HA ALA A 4 0.576 -13.071 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.709 -12.215 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.656 -13.973 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.836 -12.864 0.068 1.00 0.00 H new ATOM 56 N GLY A 5 0.675 -11.475 1.081 1.00 0.00 N ATOM 57 CA GLY A 5 1.109 -10.244 1.720 1.00 0.00 C ATOM 58 C GLY A 5 2.569 -9.937 1.385 1.00 0.00 C ATOM 59 O GLY A 5 2.967 -8.774 1.334 1.00 0.00 O ATOM 0 H GLY A 5 0.422 -12.224 1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.476 -9.418 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.990 -10.330 2.800 1.00 0.00 H new ATOM 63 N GLU A 6 3.330 -11.001 1.168 1.00 0.00 N ATOM 64 CA GLU A 6 4.738 -10.860 0.840 1.00 0.00 C ATOM 65 C GLU A 6 4.917 -9.876 -0.319 1.00 0.00 C ATOM 66 O GLU A 6 5.995 -9.315 -0.499 1.00 0.00 O ATOM 67 CB GLU A 6 5.362 -12.216 0.509 1.00 0.00 C ATOM 68 CG GLU A 6 5.832 -12.928 1.780 1.00 0.00 C ATOM 69 CD GLU A 6 7.345 -13.158 1.752 1.00 0.00 C ATOM 70 OE1 GLU A 6 7.801 -14.229 1.324 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.055 -12.174 2.191 1.00 0.00 O ATOM 0 H GLU A 6 2.997 -11.964 1.213 1.00 0.00 H new ATOM 0 HA GLU A 6 5.256 -10.462 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.634 -12.838 -0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.205 -12.077 -0.167 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.567 -12.333 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.317 -13.884 1.877 1.00 0.00 H new ATOM 77 N MET A 7 3.842 -9.700 -1.074 1.00 0.00 N ATOM 78 CA MET A 7 3.868 -8.795 -2.211 1.00 0.00 C ATOM 79 C MET A 7 3.218 -7.455 -1.859 1.00 0.00 C ATOM 80 O MET A 7 3.904 -6.441 -1.739 1.00 0.00 O ATOM 81 CB MET A 7 3.124 -9.431 -3.386 1.00 0.00 C ATOM 82 CG MET A 7 4.026 -10.406 -4.145 1.00 0.00 C ATOM 83 SD MET A 7 3.338 -10.748 -5.755 1.00 0.00 S ATOM 84 CE MET A 7 4.577 -11.866 -6.390 1.00 0.00 C ATOM 0 H MET A 7 2.949 -10.168 -0.921 1.00 0.00 H new ATOM 0 HA MET A 7 4.907 -8.613 -2.484 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.242 -9.956 -3.021 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.774 -8.652 -4.063 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.025 -9.983 -4.250 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.130 -11.333 -3.581 1.00 0.00 H new ATOM 0 HE1 MET A 7 4.302 -12.181 -7.397 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.542 -11.361 -6.419 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.644 -12.740 -5.742 1.00 0.00 H new ATOM 92 N ALA A 8 1.903 -7.494 -1.703 1.00 0.00 N ATOM 93 CA ALA A 8 1.153 -6.296 -1.367 1.00 0.00 C ATOM 94 C ALA A 8 1.792 -5.623 -0.150 1.00 0.00 C ATOM 95 O ALA A 8 1.609 -4.427 0.069 1.00 0.00 O ATOM 96 CB ALA A 8 -0.314 -6.662 -1.128 1.00 0.00 C ATOM 0 H ALA A 8 1.337 -8.337 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 8 1.181 -5.582 -2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.877 -5.763 -0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.729 -7.109 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.382 -7.375 -0.306 1.00 0.00 H new ATOM 102 N GLY A 9 2.528 -6.422 0.609 1.00 0.00 N ATOM 103 CA GLY A 9 3.195 -5.919 1.797 1.00 0.00 C ATOM 104 C GLY A 9 4.107 -4.739 1.456 1.00 0.00 C ATOM 105 O GLY A 9 4.340 -3.868 2.292 1.00 0.00 O ATOM 0 H GLY A 9 2.677 -7.414 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.452 -5.608 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.781 -6.716 2.254 1.00 0.00 H new ATOM 109 N ALA A 10 4.598 -4.748 0.225 1.00 0.00 N ATOM 110 CA ALA A 10 5.479 -3.689 -0.237 1.00 0.00 C ATOM 111 C ALA A 10 4.650 -2.613 -0.941 1.00 0.00 C ATOM 112 O ALA A 10 5.112 -1.487 -1.120 1.00 0.00 O ATOM 113 CB ALA A 10 6.557 -4.282 -1.146 1.00 0.00 C ATOM 0 H ALA A 10 4.402 -5.472 -0.466 1.00 0.00 H new ATOM 0 HA ALA A 10 5.986 -3.217 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.218 -3.488 -1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.136 -5.019 -0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.086 -4.762 -2.004 1.00 0.00 H new ATOM 119 N PHE A 11 3.440 -2.997 -1.321 1.00 0.00 N ATOM 120 CA PHE A 11 2.543 -2.079 -2.001 1.00 0.00 C ATOM 121 C PHE A 11 1.907 -1.100 -1.013 1.00 0.00 C ATOM 122 O PHE A 11 1.709 0.071 -1.334 1.00 0.00 O ATOM 123 CB PHE A 11 1.441 -2.924 -2.644 1.00 0.00 C ATOM 124 CG PHE A 11 1.884 -3.669 -3.905 1.00 0.00 C ATOM 125 CD1 PHE A 11 2.959 -4.500 -3.862 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.201 -3.500 -5.069 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.370 -5.191 -5.032 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.611 -4.191 -6.240 1.00 0.00 C ATOM 129 CZ PHE A 11 2.687 -5.022 -6.197 1.00 0.00 C ATOM 0 H PHE A 11 3.060 -3.932 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 11 3.095 -1.499 -2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.080 -3.649 -1.914 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.600 -2.277 -2.893 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.501 -4.635 -2.937 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.347 -2.840 -5.103 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.224 -5.851 -4.998 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.069 -4.057 -7.164 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.999 -5.548 -7.087 1.00 0.00 H new ATOM 138 N VAL A 12 1.604 -1.615 0.170 1.00 0.00 N ATOM 139 CA VAL A 12 0.995 -0.800 1.207 1.00 0.00 C ATOM 140 C VAL A 12 1.745 0.529 1.312 1.00 0.00 C ATOM 141 O VAL A 12 1.133 1.576 1.520 1.00 0.00 O ATOM 142 CB VAL A 12 0.961 -1.574 2.527 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.287 -2.455 2.615 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.233 -2.405 2.708 1.00 0.00 C ATOM 0 H VAL A 12 1.769 -2.587 0.433 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.040 -0.569 0.954 1.00 0.00 H new ATOM 0 HB VAL A 12 0.916 -0.849 3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.286 -2.994 3.563 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.178 -1.831 2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.287 -3.169 1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.183 -2.945 3.654 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.322 -3.117 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.101 -1.746 2.712 1.00 0.00 H new ATOM 154 N ALA A 13 3.058 0.444 1.164 1.00 0.00 N ATOM 155 CA ALA A 13 3.898 1.627 1.239 1.00 0.00 C ATOM 156 C ALA A 13 3.744 2.440 -0.048 1.00 0.00 C ATOM 157 O ALA A 13 3.481 3.641 -0.001 1.00 0.00 O ATOM 158 CB ALA A 13 5.347 1.210 1.495 1.00 0.00 C ATOM 0 H ALA A 13 3.562 -0.426 0.992 1.00 0.00 H new ATOM 0 HA ALA A 13 3.591 2.263 2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.977 2.098 1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.407 0.662 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.691 0.572 0.681 1.00 0.00 H new ATOM 164 N VAL A 14 3.915 1.752 -1.167 1.00 0.00 N ATOM 165 CA VAL A 14 3.798 2.395 -2.465 1.00 0.00 C ATOM 166 C VAL A 14 2.479 3.171 -2.529 1.00 0.00 C ATOM 167 O VAL A 14 2.332 4.086 -3.337 1.00 0.00 O ATOM 168 CB VAL A 14 3.932 1.355 -3.579 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.695 1.987 -4.952 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.295 0.663 -3.521 1.00 0.00 C ATOM 0 H VAL A 14 4.134 0.756 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 14 4.606 3.113 -2.609 1.00 0.00 H new ATOM 0 HB VAL A 14 3.164 0.597 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.796 1.226 -5.725 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.691 2.411 -4.989 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.428 2.776 -5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.365 -0.071 -4.323 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.085 1.405 -3.639 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.408 0.162 -2.560 1.00 0.00 H new ATOM 180 N PHE A 15 1.555 2.777 -1.666 1.00 0.00 N ATOM 181 CA PHE A 15 0.255 3.423 -1.613 1.00 0.00 C ATOM 182 C PHE A 15 0.280 4.627 -0.671 1.00 0.00 C ATOM 183 O PHE A 15 -0.120 5.726 -1.052 1.00 0.00 O ATOM 184 CB PHE A 15 -0.737 2.390 -1.076 1.00 0.00 C ATOM 185 CG PHE A 15 -2.016 2.998 -0.496 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.865 3.691 -1.302 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.305 2.846 0.824 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.052 4.255 -0.765 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.491 3.410 1.361 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.339 4.103 0.555 1.00 0.00 C ATOM 0 H PHE A 15 1.681 2.017 -0.997 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.025 3.777 -2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.005 1.706 -1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.246 1.797 -0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.636 3.812 -2.350 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.631 2.296 1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.727 4.804 -1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.720 3.289 2.409 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.241 4.533 0.964 1.00 0.00 H new ATOM 199 N LEU A 16 0.754 4.381 0.542 1.00 0.00 N ATOM 200 CA LEU A 16 0.836 5.432 1.542 1.00 0.00 C ATOM 201 C LEU A 16 1.796 6.519 1.055 1.00 0.00 C ATOM 202 O LEU A 16 1.463 7.703 1.078 1.00 0.00 O ATOM 203 CB LEU A 16 1.209 4.847 2.905 1.00 0.00 C ATOM 204 CG LEU A 16 1.275 5.840 4.067 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.089 6.491 4.309 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.824 5.173 5.329 1.00 0.00 C ATOM 0 H LEU A 16 1.085 3.468 0.855 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.137 5.904 1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.484 4.072 3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.179 4.359 2.815 1.00 0.00 H new ATOM 0 HG LEU A 16 1.969 6.636 3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.015 7.192 5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.402 7.024 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.822 5.721 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.860 5.901 6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.175 4.345 5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.828 4.797 5.134 1.00 0.00 H new ATOM 217 N LEU A 17 2.970 6.078 0.625 1.00 0.00 N ATOM 218 CA LEU A 17 3.981 6.998 0.134 1.00 0.00 C ATOM 219 C LEU A 17 3.397 7.826 -1.013 1.00 0.00 C ATOM 220 O LEU A 17 3.805 8.965 -1.233 1.00 0.00 O ATOM 221 CB LEU A 17 5.257 6.242 -0.240 1.00 0.00 C ATOM 222 CG LEU A 17 5.855 6.572 -1.610 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.421 7.993 -1.634 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.900 5.532 -2.017 1.00 0.00 C ATOM 0 H LEU A 17 3.243 5.095 0.607 1.00 0.00 H new ATOM 0 HA LEU A 17 4.272 7.698 0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.011 6.443 0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.046 5.173 -0.206 1.00 0.00 H new ATOM 0 HG LEU A 17 5.056 6.532 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.840 8.201 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.624 8.706 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.203 8.086 -0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.309 5.790 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.703 5.516 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.434 4.548 -2.067 1.00 0.00 H new ATOM 235 N ALA A 18 2.451 7.220 -1.716 1.00 0.00 N ATOM 236 CA ALA A 18 1.807 7.885 -2.835 1.00 0.00 C ATOM 237 C ALA A 18 0.859 8.963 -2.305 1.00 0.00 C ATOM 238 O ALA A 18 0.764 10.048 -2.877 1.00 0.00 O ATOM 239 CB ALA A 18 1.087 6.850 -3.700 1.00 0.00 C ATOM 0 H ALA A 18 2.115 6.275 -1.532 1.00 0.00 H new ATOM 0 HA ALA A 18 2.547 8.377 -3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.604 7.350 -4.539 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.809 6.125 -4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.334 6.336 -3.102 1.00 0.00 H new ATOM 245 N MET A 19 0.182 8.627 -1.217 1.00 0.00 N ATOM 246 CA MET A 19 -0.755 9.552 -0.603 1.00 0.00 C ATOM 247 C MET A 19 -0.027 10.559 0.289 1.00 0.00 C ATOM 248 O MET A 19 -0.655 11.427 0.894 1.00 0.00 O ATOM 249 CB MET A 19 -1.771 8.771 0.232 1.00 0.00 C ATOM 250 CG MET A 19 -3.182 8.918 -0.341 1.00 0.00 C ATOM 251 SD MET A 19 -4.380 8.940 0.982 1.00 0.00 S ATOM 252 CE MET A 19 -4.593 10.702 1.177 1.00 0.00 C ATOM 0 H MET A 19 0.264 7.727 -0.745 1.00 0.00 H new ATOM 0 HA MET A 19 -1.267 10.100 -1.394 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.493 7.717 0.257 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.754 9.130 1.261 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.253 9.837 -0.922 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.395 8.093 -1.021 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.315 10.896 1.970 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.637 11.157 1.437 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.957 11.130 0.243 1.00 0.00 H new ATOM 260 N PHE A 20 1.289 10.411 0.343 1.00 0.00 N ATOM 261 CA PHE A 20 2.109 11.296 1.151 1.00 0.00 C ATOM 262 C PHE A 20 2.583 12.501 0.335 1.00 0.00 C ATOM 263 O PHE A 20 2.886 13.553 0.896 1.00 0.00 O ATOM 264 CB PHE A 20 3.330 10.489 1.600 1.00 0.00 C ATOM 265 CG PHE A 20 4.295 11.268 2.496 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.995 12.318 1.990 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.452 10.910 3.799 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.891 13.040 2.822 1.00 0.00 C ATOM 269 CE2 PHE A 20 5.348 11.632 4.630 1.00 0.00 C ATOM 270 CZ PHE A 20 6.049 12.682 4.125 1.00 0.00 C ATOM 0 H PHE A 20 1.807 9.691 -0.160 1.00 0.00 H new ATOM 0 HA PHE A 20 1.532 11.667 1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.990 9.602 2.134 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.869 10.143 0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.870 12.603 0.956 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.895 10.077 4.201 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.447 13.874 2.420 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.473 11.347 5.664 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.731 13.231 4.758 1.00 0.00 H new ATOM 279 N TYR A 21 2.629 12.308 -0.974 1.00 0.00 N ATOM 280 CA TYR A 21 3.059 13.366 -1.872 1.00 0.00 C ATOM 281 C TYR A 21 2.307 14.668 -1.586 1.00 0.00 C ATOM 282 O TYR A 21 2.916 15.673 -1.224 1.00 0.00 O ATOM 283 CB TYR A 21 2.710 12.889 -3.284 1.00 0.00 C ATOM 284 CG TYR A 21 3.729 11.918 -3.882 1.00 0.00 C ATOM 285 CD1 TYR A 21 3.702 10.584 -3.528 1.00 0.00 C ATOM 286 CD2 TYR A 21 4.676 12.376 -4.776 1.00 0.00 C ATOM 287 CE1 TYR A 21 4.662 9.671 -4.091 1.00 0.00 C ATOM 288 CE2 TYR A 21 5.635 11.461 -5.341 1.00 0.00 C ATOM 289 CZ TYR A 21 5.581 10.154 -4.969 1.00 0.00 C ATOM 290 OH TYR A 21 6.487 9.290 -5.503 1.00 0.00 O ATOM 0 H TYR A 21 2.375 11.434 -1.435 1.00 0.00 H new ATOM 0 HA TYR A 21 4.124 13.564 -1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.733 12.406 -3.262 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.623 13.756 -3.938 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.961 10.225 -2.829 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.698 13.420 -5.052 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.652 8.625 -3.822 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.379 11.805 -6.044 1.00 0.00 H new ATOM 0 HH TYR A 21 7.080 9.775 -6.114 1.00 0.00 H new ATOM 299 N GLU A 22 0.996 14.606 -1.760 1.00 0.00 N ATOM 300 CA GLU A 22 0.154 15.768 -1.524 1.00 0.00 C ATOM 301 C GLU A 22 0.091 16.083 -0.029 1.00 0.00 C ATOM 302 O GLU A 22 -0.240 17.202 0.359 1.00 0.00 O ATOM 303 CB GLU A 22 -1.247 15.556 -2.101 1.00 0.00 C ATOM 304 CG GLU A 22 -1.429 16.337 -3.404 1.00 0.00 C ATOM 305 CD GLU A 22 -2.469 17.446 -3.238 1.00 0.00 C ATOM 306 OE1 GLU A 22 -2.244 18.400 -2.478 1.00 0.00 O ATOM 307 OE2 GLU A 22 -3.545 17.293 -3.934 1.00 0.00 O ATOM 0 H GLU A 22 0.495 13.770 -2.061 1.00 0.00 H new ATOM 0 HA GLU A 22 0.596 16.623 -2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.412 14.494 -2.284 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.995 15.874 -1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.476 16.770 -3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.739 15.658 -4.198 1.00 0.00 H new ATOM 313 N GLY A 23 0.413 15.077 0.769 1.00 0.00 N ATOM 314 CA GLY A 23 0.396 15.232 2.214 1.00 0.00 C ATOM 315 C GLY A 23 1.762 15.686 2.732 1.00 0.00 C ATOM 316 O GLY A 23 2.199 15.260 3.800 1.00 0.00 O ATOM 0 H GLY A 23 0.688 14.150 0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.364 15.960 2.496 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.121 14.286 2.682 1.00 0.00 H new ATOM 320 N LEU A 24 2.399 16.547 1.952 1.00 0.00 N ATOM 321 CA LEU A 24 3.706 17.064 2.318 1.00 0.00 C ATOM 322 C LEU A 24 3.811 18.527 1.884 1.00 0.00 C ATOM 323 O LEU A 24 3.013 18.997 1.074 1.00 0.00 O ATOM 324 CB LEU A 24 4.814 16.174 1.751 1.00 0.00 C ATOM 325 CG LEU A 24 5.455 16.650 0.446 1.00 0.00 C ATOM 326 CD1 LEU A 24 6.727 17.454 0.722 1.00 0.00 C ATOM 327 CD2 LEU A 24 5.714 15.475 -0.499 1.00 0.00 C ATOM 0 H LEU A 24 2.034 16.900 1.067 1.00 0.00 H new ATOM 0 HA LEU A 24 3.834 17.042 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.597 16.079 2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.405 15.177 1.589 1.00 0.00 H new ATOM 0 HG LEU A 24 4.754 17.317 -0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.163 17.781 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.482 18.325 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.443 16.830 1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.170 15.841 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.386 14.764 -0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.771 14.982 -0.733 1.00 0.00 H new ATOM 338 N LYS A 25 4.802 19.207 2.440 1.00 0.00 N ATOM 339 CA LYS A 25 5.022 20.608 2.121 1.00 0.00 C ATOM 340 C LYS A 25 3.674 21.332 2.069 1.00 0.00 C ATOM 341 O LYS A 25 3.204 21.848 3.082 1.00 0.00 O ATOM 342 CB LYS A 25 5.842 20.742 0.836 1.00 0.00 C ATOM 343 CG LYS A 25 5.020 20.326 -0.385 1.00 0.00 C ATOM 344 CD LYS A 25 5.471 21.084 -1.635 1.00 0.00 C ATOM 345 CE LYS A 25 4.297 21.325 -2.585 1.00 0.00 C ATOM 346 NZ LYS A 25 3.773 20.039 -3.097 1.00 0.00 N ATOM 0 H LYS A 25 5.463 18.814 3.110 1.00 0.00 H new ATOM 0 HA LYS A 25 5.613 21.089 2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.176 21.773 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.736 20.123 0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.123 19.253 -0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.964 20.520 -0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.911 22.038 -1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.248 20.517 -2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.506 21.866 -2.065 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.618 21.951 -3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.057 20.222 -3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.552 19.485 -3.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.341 19.505 -2.316 1.00 0.00 H new TER 356 LYS A 25