USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 : X 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 22.132 3.181 -3.873 1.00 0.00 N ATOM 2 CA ARG X 1 21.540 3.086 -2.501 1.00 0.00 C ATOM 3 C ARG X 1 21.199 1.626 -2.165 1.00 0.00 C ATOM 4 O ARG X 1 20.744 0.881 -3.015 1.00 0.00 O ATOM 5 CB ARG X 1 20.266 3.945 -2.539 1.00 0.00 C ATOM 6 CG ARG X 1 19.834 4.308 -1.111 1.00 0.00 C ATOM 7 CD ARG X 1 18.303 4.336 -1.019 1.00 0.00 C ATOM 8 NE ARG X 1 17.904 5.754 -1.279 1.00 0.00 N ATOM 9 CZ ARG X 1 16.812 6.235 -0.743 1.00 0.00 C ATOM 10 NH1 ARG X 1 16.836 6.700 0.480 1.00 0.00 N ATOM 11 NH2 ARG X 1 15.702 6.251 -1.436 1.00 0.00 N ATOM 0 H1 ARG X 1 22.357 4.174 -4.086 1.00 0.00 H new ATOM 0 H2 ARG X 1 23.001 2.612 -3.916 1.00 0.00 H new ATOM 0 H3 ARG X 1 21.449 2.824 -4.571 1.00 0.00 H new ATOM 0 HA ARG X 1 22.234 3.433 -1.736 1.00 0.00 H new ATOM 0 HB2 ARG X 1 20.447 4.853 -3.115 1.00 0.00 H new ATOM 0 HB3 ARG X 1 19.466 3.402 -3.043 1.00 0.00 H new ATOM 0 HG2 ARG X 1 20.236 3.582 -0.405 1.00 0.00 H new ATOM 0 HG3 ARG X 1 20.241 5.281 -0.835 1.00 0.00 H new ATOM 0 HD2 ARG X 1 17.855 3.664 -1.751 1.00 0.00 H new ATOM 0 HD3 ARG X 1 17.964 4.009 -0.036 1.00 0.00 H new ATOM 0 HE ARG X 1 18.483 6.346 -1.874 1.00 0.00 H new ATOM 0 HH11 ARG X 1 17.705 6.687 1.014 1.00 0.00 H new ATOM 0 HH12 ARG X 1 15.986 7.075 0.900 1.00 0.00 H new ATOM 0 HH21 ARG X 1 15.691 5.889 -2.390 1.00 0.00 H new ATOM 0 HH22 ARG X 1 14.848 6.625 -1.022 1.00 0.00 H new ATOM 27 N LEU X 2 21.418 1.220 -0.936 1.00 0.00 N ATOM 28 CA LEU X 2 21.113 -0.190 -0.525 1.00 0.00 C ATOM 29 C LEU X 2 20.090 -0.198 0.620 1.00 0.00 C ATOM 30 O LEU X 2 20.251 0.502 1.604 1.00 0.00 O ATOM 31 CB LEU X 2 22.454 -0.778 -0.067 1.00 0.00 C ATOM 32 CG LEU X 2 22.821 -1.982 -0.942 1.00 0.00 C ATOM 33 CD1 LEU X 2 23.312 -1.500 -2.310 1.00 0.00 C ATOM 34 CD2 LEU X 2 23.933 -2.785 -0.261 1.00 0.00 C ATOM 0 H LEU X 2 21.798 1.809 -0.195 1.00 0.00 H new ATOM 0 HA LEU X 2 20.679 -0.772 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU X 2 23.234 -0.020 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU X 2 22.390 -1.082 0.978 1.00 0.00 H new ATOM 0 HG LEU X 2 21.940 -2.610 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU X 2 23.571 -2.360 -2.927 1.00 0.00 H new ATOM 0 HD12 LEU X 2 22.524 -0.927 -2.798 1.00 0.00 H new ATOM 0 HD13 LEU X 2 24.191 -0.869 -2.179 1.00 0.00 H new ATOM 0 HD21 LEU X 2 24.195 -3.642 -0.882 1.00 0.00 H new ATOM 0 HD22 LEU X 2 24.810 -2.151 -0.127 1.00 0.00 H new ATOM 0 HD23 LEU X 2 23.586 -3.134 0.712 1.00 0.00 H new ATOM 46 N VAL X 3 19.045 -0.986 0.494 1.00 0.00 N ATOM 47 CA VAL X 3 17.998 -1.052 1.567 1.00 0.00 C ATOM 48 C VAL X 3 17.710 -2.511 1.965 1.00 0.00 C ATOM 49 O VAL X 3 17.661 -3.383 1.116 1.00 0.00 O ATOM 50 CB VAL X 3 16.729 -0.382 1.002 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.921 1.136 0.956 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.417 -0.887 -0.415 1.00 0.00 C ATOM 0 H VAL X 3 18.872 -1.589 -0.310 1.00 0.00 H new ATOM 0 HA VAL X 3 18.339 -0.539 2.466 1.00 0.00 H new ATOM 0 HB VAL X 3 15.896 -0.637 1.657 1.00 0.00 H new ATOM 0 HG11 VAL X 3 16.022 1.605 0.556 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.108 1.510 1.963 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.770 1.376 0.316 1.00 0.00 H new ATOM 0 HG21 VAL X 3 15.517 -0.396 -0.786 1.00 0.00 H new ATOM 0 HG22 VAL X 3 17.254 -0.658 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL X 3 16.259 -1.965 -0.390 1.00 0.00 H new ATOM 62 N PRO X 4 17.527 -2.731 3.253 1.00 0.00 N ATOM 63 CA PRO X 4 17.238 -4.100 3.770 1.00 0.00 C ATOM 64 C PRO X 4 15.749 -4.454 3.582 1.00 0.00 C ATOM 65 O PRO X 4 15.042 -3.793 2.840 1.00 0.00 O ATOM 66 CB PRO X 4 17.604 -3.994 5.252 1.00 0.00 C ATOM 67 CG PRO X 4 17.461 -2.548 5.606 1.00 0.00 C ATOM 68 CD PRO X 4 17.572 -1.741 4.341 1.00 0.00 C ATOM 0 HA PRO X 4 17.790 -4.885 3.252 1.00 0.00 H new ATOM 0 HB2 PRO X 4 16.946 -4.613 5.862 1.00 0.00 H new ATOM 0 HB3 PRO X 4 18.622 -4.341 5.429 1.00 0.00 H new ATOM 0 HG2 PRO X 4 16.500 -2.368 6.089 1.00 0.00 H new ATOM 0 HG3 PRO X 4 18.234 -2.252 6.315 1.00 0.00 H new ATOM 0 HD2 PRO X 4 16.755 -1.025 4.257 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.500 -1.170 4.317 1.00 0.00 H new ATOM 76 N GLY X 5 15.276 -5.487 4.256 1.00 0.00 N ATOM 77 CA GLY X 5 13.839 -5.918 4.152 1.00 0.00 C ATOM 78 C GLY X 5 12.874 -4.744 4.405 1.00 0.00 C ATOM 79 O GLY X 5 11.749 -4.765 3.937 1.00 0.00 O ATOM 0 H GLY X 5 15.840 -6.059 4.885 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.654 -6.334 3.162 1.00 0.00 H new ATOM 0 HA3 GLY X 5 13.644 -6.712 4.873 1.00 0.00 H new ATOM 83 N ALA X 6 13.307 -3.728 5.130 1.00 0.00 N ATOM 84 CA ALA X 6 12.438 -2.537 5.421 1.00 0.00 C ATOM 85 C ALA X 6 11.862 -1.933 4.131 1.00 0.00 C ATOM 86 O ALA X 6 10.790 -1.358 4.142 1.00 0.00 O ATOM 87 CB ALA X 6 13.354 -1.523 6.109 1.00 0.00 C ATOM 0 H ALA X 6 14.241 -3.677 5.537 1.00 0.00 H new ATOM 0 HA ALA X 6 11.586 -2.817 6.041 1.00 0.00 H new ATOM 0 HB1 ALA X 6 12.786 -0.625 6.351 1.00 0.00 H new ATOM 0 HB2 ALA X 6 13.754 -1.957 7.025 1.00 0.00 H new ATOM 0 HB3 ALA X 6 14.175 -1.263 5.441 1.00 0.00 H new ATOM 93 N ALA X 7 12.565 -2.064 3.031 1.00 0.00 N ATOM 94 CA ALA X 7 12.079 -1.509 1.729 1.00 0.00 C ATOM 95 C ALA X 7 11.567 -2.629 0.801 1.00 0.00 C ATOM 96 O ALA X 7 11.508 -2.453 -0.401 1.00 0.00 O ATOM 97 CB ALA X 7 13.295 -0.805 1.120 1.00 0.00 C ATOM 0 H ALA X 7 13.467 -2.538 2.980 1.00 0.00 H new ATOM 0 HA ALA X 7 11.239 -0.828 1.867 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.020 -0.370 0.159 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.633 -0.016 1.792 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.098 -1.527 0.975 1.00 0.00 H new ATOM 103 N TYR X 8 11.191 -3.767 1.338 1.00 0.00 N ATOM 104 CA TYR X 8 10.677 -4.882 0.483 1.00 0.00 C ATOM 105 C TYR X 8 9.192 -5.063 0.780 1.00 0.00 C ATOM 106 O TYR X 8 8.356 -4.872 -0.082 1.00 0.00 O ATOM 107 CB TYR X 8 11.490 -6.128 0.860 1.00 0.00 C ATOM 108 CG TYR X 8 12.771 -6.155 0.059 1.00 0.00 C ATOM 109 CD1 TYR X 8 13.892 -5.455 0.514 1.00 0.00 C ATOM 110 CD2 TYR X 8 12.838 -6.877 -1.139 1.00 0.00 C ATOM 111 CE1 TYR X 8 15.080 -5.473 -0.223 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.027 -6.898 -1.878 1.00 0.00 C ATOM 113 CZ TYR X 8 15.148 -6.195 -1.420 1.00 0.00 C ATOM 114 OH TYR X 8 16.319 -6.214 -2.150 1.00 0.00 O ATOM 0 H TYR X 8 11.219 -3.971 2.337 1.00 0.00 H new ATOM 0 HA TYR X 8 10.783 -4.687 -0.584 1.00 0.00 H new ATOM 0 HB2 TYR X 8 11.715 -6.119 1.926 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.907 -7.028 0.665 1.00 0.00 H new ATOM 0 HD1 TYR X 8 13.840 -4.898 1.438 1.00 0.00 H new ATOM 0 HD2 TYR X 8 11.973 -7.418 -1.493 1.00 0.00 H new ATOM 0 HE1 TYR X 8 15.944 -4.930 0.131 1.00 0.00 H new ATOM 0 HE2 TYR X 8 14.080 -7.456 -2.801 1.00 0.00 H new ATOM 0 HH TYR X 8 16.195 -6.763 -2.953 1.00 0.00 H new ATOM 124 N ALA X 9 8.868 -5.410 2.000 1.00 0.00 N ATOM 125 CA ALA X 9 7.433 -5.593 2.392 1.00 0.00 C ATOM 126 C ALA X 9 6.696 -4.256 2.242 1.00 0.00 C ATOM 127 O ALA X 9 5.577 -4.203 1.771 1.00 0.00 O ATOM 128 CB ALA X 9 7.451 -6.047 3.855 1.00 0.00 C ATOM 0 H ALA X 9 9.540 -5.576 2.749 1.00 0.00 H new ATOM 0 HA ALA X 9 6.920 -6.324 1.767 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.429 -6.198 4.202 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.005 -6.982 3.939 1.00 0.00 H new ATOM 0 HB3 ALA X 9 7.932 -5.284 4.467 1.00 0.00 H new ATOM 134 N LEU X 10 7.345 -3.186 2.636 1.00 0.00 N ATOM 135 CA LEU X 10 6.749 -1.812 2.534 1.00 0.00 C ATOM 136 C LEU X 10 6.433 -1.483 1.067 1.00 0.00 C ATOM 137 O LEU X 10 5.368 -0.985 0.752 1.00 0.00 O ATOM 138 CB LEU X 10 7.837 -0.859 3.051 1.00 0.00 C ATOM 139 CG LEU X 10 7.253 0.114 4.077 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.397 0.742 4.878 1.00 0.00 C ATOM 141 CD2 LEU X 10 6.472 1.216 3.352 1.00 0.00 C ATOM 0 H LEU X 10 8.284 -3.207 3.033 1.00 0.00 H new ATOM 0 HA LEU X 10 5.822 -1.729 3.101 1.00 0.00 H new ATOM 0 HB2 LEU X 10 8.646 -1.432 3.504 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.268 -0.303 2.218 1.00 0.00 H new ATOM 0 HG LEU X 10 6.582 -0.420 4.749 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.989 1.437 5.612 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.955 -0.041 5.391 1.00 0.00 H new ATOM 0 HD13 LEU X 10 9.063 1.278 4.202 1.00 0.00 H new ATOM 0 HD21 LEU X 10 6.056 1.909 4.084 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.141 1.755 2.681 1.00 0.00 H new ATOM 0 HD23 LEU X 10 5.663 0.769 2.775 1.00 0.00 H new ATOM 153 N TYR X 11 7.366 -1.765 0.183 1.00 0.00 N ATOM 154 CA TYR X 11 7.167 -1.486 -1.279 1.00 0.00 C ATOM 155 C TYR X 11 5.985 -2.295 -1.828 1.00 0.00 C ATOM 156 O TYR X 11 5.281 -1.843 -2.709 1.00 0.00 O ATOM 157 CB TYR X 11 8.480 -1.894 -1.965 1.00 0.00 C ATOM 158 CG TYR X 11 9.505 -0.776 -1.897 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.720 -0.068 -0.702 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.253 -0.453 -3.036 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.673 0.954 -0.652 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.208 0.569 -2.984 1.00 0.00 C ATOM 163 CZ TYR X 11 11.418 1.273 -1.792 1.00 0.00 C ATOM 164 OH TYR X 11 12.361 2.280 -1.742 1.00 0.00 O ATOM 0 H TYR X 11 8.267 -2.182 0.416 1.00 0.00 H new ATOM 0 HA TYR X 11 6.935 -0.437 -1.460 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.881 -2.788 -1.487 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.285 -2.150 -3.007 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.148 -0.314 0.180 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.093 -0.994 -3.957 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.834 1.497 0.267 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.783 0.815 -3.864 1.00 0.00 H new ATOM 0 HH TYR X 11 12.789 2.371 -2.619 1.00 0.00 H new ATOM 174 N GLY X 12 5.764 -3.476 -1.304 1.00 0.00 N ATOM 175 CA GLY X 12 4.626 -4.331 -1.768 1.00 0.00 C ATOM 176 C GLY X 12 3.303 -3.729 -1.276 1.00 0.00 C ATOM 177 O GLY X 12 2.319 -3.720 -1.992 1.00 0.00 O ATOM 0 H GLY X 12 6.332 -3.890 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.626 -4.397 -2.856 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.740 -5.346 -1.387 1.00 0.00 H new ATOM 181 N VAL X 13 3.280 -3.223 -0.064 1.00 0.00 N ATOM 182 CA VAL X 13 2.030 -2.610 0.490 1.00 0.00 C ATOM 183 C VAL X 13 1.836 -1.177 -0.042 1.00 0.00 C ATOM 184 O VAL X 13 0.757 -0.627 0.065 1.00 0.00 O ATOM 185 CB VAL X 13 2.199 -2.624 2.021 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.001 -1.946 2.696 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.291 -4.071 2.523 1.00 0.00 C ATOM 0 H VAL X 13 4.080 -3.209 0.569 1.00 0.00 H new ATOM 0 HA VAL X 13 1.142 -3.165 0.187 1.00 0.00 H new ATOM 0 HB VAL X 13 3.112 -2.084 2.270 1.00 0.00 H new ATOM 0 HG11 VAL X 13 1.135 -1.964 3.778 1.00 0.00 H new ATOM 0 HG12 VAL X 13 0.929 -0.913 2.356 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.087 -2.479 2.435 1.00 0.00 H new ATOM 0 HG21 VAL X 13 2.410 -4.073 3.606 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.380 -4.607 2.257 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.148 -4.562 2.062 1.00 0.00 H new ATOM 197 N TRP X 14 2.856 -0.572 -0.611 1.00 0.00 N ATOM 198 CA TRP X 14 2.717 0.823 -1.145 1.00 0.00 C ATOM 199 C TRP X 14 1.594 0.912 -2.197 1.00 0.00 C ATOM 200 O TRP X 14 0.692 1.705 -2.023 1.00 0.00 O ATOM 201 CB TRP X 14 4.083 1.206 -1.741 1.00 0.00 C ATOM 202 CG TRP X 14 4.078 2.660 -2.102 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.438 3.161 -3.306 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.699 3.803 -1.280 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.303 4.537 -3.276 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.851 4.981 -2.050 1.00 0.00 C ATOM 207 CE3 TRP X 14 3.243 3.930 0.044 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.560 6.242 -1.522 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.950 5.193 0.576 1.00 0.00 C ATOM 210 CH2 TRP X 14 3.107 6.347 -0.204 1.00 0.00 C ATOM 0 H TRP X 14 3.781 -0.986 -0.728 1.00 0.00 H new ATOM 0 HA TRP X 14 2.437 1.516 -0.351 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.876 1.001 -1.022 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.289 0.601 -2.624 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.776 2.581 -4.152 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.512 5.149 -4.064 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.118 3.048 0.655 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.684 7.128 -2.127 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.601 5.278 1.594 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.878 7.317 0.213 1.00 0.00 H new ATOM 221 N PRO X 15 1.661 0.111 -3.247 1.00 0.00 N ATOM 222 CA PRO X 15 0.604 0.147 -4.296 1.00 0.00 C ATOM 223 C PRO X 15 -0.708 -0.449 -3.763 1.00 0.00 C ATOM 224 O PRO X 15 -1.776 -0.010 -4.143 1.00 0.00 O ATOM 225 CB PRO X 15 1.186 -0.690 -5.436 1.00 0.00 C ATOM 226 CG PRO X 15 2.164 -1.606 -4.779 1.00 0.00 C ATOM 227 CD PRO X 15 2.694 -0.888 -3.568 1.00 0.00 C ATOM 0 HA PRO X 15 0.355 1.158 -4.618 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.407 -1.249 -5.953 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.673 -0.060 -6.180 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.684 -2.542 -4.493 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.974 -1.859 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.852 -1.576 -2.737 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.653 -0.414 -3.776 1.00 0.00 H new ATOM 235 N LEU X 16 -0.640 -1.431 -2.886 1.00 0.00 N ATOM 236 CA LEU X 16 -1.894 -2.037 -2.329 1.00 0.00 C ATOM 237 C LEU X 16 -2.598 -1.012 -1.442 1.00 0.00 C ATOM 238 O LEU X 16 -3.785 -0.788 -1.579 1.00 0.00 O ATOM 239 CB LEU X 16 -1.464 -3.272 -1.520 1.00 0.00 C ATOM 240 CG LEU X 16 -1.541 -4.550 -2.368 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.974 -4.781 -2.863 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.595 -4.444 -3.571 1.00 0.00 C ATOM 0 H LEU X 16 0.228 -1.836 -2.535 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.593 -2.327 -3.114 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.445 -3.135 -1.157 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.103 -3.376 -0.643 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.241 -5.393 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.010 -5.691 -3.462 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.642 -4.883 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.290 -3.933 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.658 -5.356 -4.165 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.882 -3.590 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.428 -4.310 -3.219 1.00 0.00 H new ATOM 254 N LEU X 17 -1.865 -0.385 -0.555 1.00 0.00 N ATOM 255 CA LEU X 17 -2.465 0.652 0.343 1.00 0.00 C ATOM 256 C LEU X 17 -2.916 1.835 -0.516 1.00 0.00 C ATOM 257 O LEU X 17 -3.938 2.436 -0.254 1.00 0.00 O ATOM 258 CB LEU X 17 -1.363 1.064 1.329 1.00 0.00 C ATOM 259 CG LEU X 17 -1.930 2.019 2.390 1.00 0.00 C ATOM 260 CD1 LEU X 17 -1.505 1.557 3.787 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.396 3.433 2.144 1.00 0.00 C ATOM 0 H LEU X 17 -0.868 -0.548 -0.413 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.333 0.284 0.890 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.947 0.179 1.811 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.547 1.548 0.792 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.018 2.019 2.324 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -1.910 2.239 4.535 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.885 0.552 3.969 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.417 1.552 3.853 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.799 4.110 2.897 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.308 3.427 2.206 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.701 3.770 1.153 1.00 0.00 H new ATOM 273 N LEU X 18 -2.168 2.148 -1.548 1.00 0.00 N ATOM 274 CA LEU X 18 -2.549 3.276 -2.455 1.00 0.00 C ATOM 275 C LEU X 18 -3.879 2.913 -3.133 1.00 0.00 C ATOM 276 O LEU X 18 -4.728 3.762 -3.327 1.00 0.00 O ATOM 277 CB LEU X 18 -1.413 3.408 -3.483 1.00 0.00 C ATOM 278 CG LEU X 18 -0.641 4.719 -3.263 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.163 4.829 -1.809 1.00 0.00 C ATOM 280 CD2 LEU X 18 0.576 4.750 -4.192 1.00 0.00 C ATOM 0 H LEU X 18 -1.305 1.667 -1.802 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.682 4.221 -1.928 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -0.734 2.560 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -1.823 3.385 -4.493 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.305 5.556 -3.480 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.381 5.764 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.024 4.811 -1.141 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.494 3.990 -1.578 1.00 0.00 H new ATOM 0 HD21 LEU X 18 1.127 5.678 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU X 18 1.225 3.903 -3.970 1.00 0.00 H new ATOM 0 HD23 LEU X 18 0.244 4.691 -5.229 1.00 0.00 H new ATOM 292 N LEU X 19 -4.065 1.650 -3.469 1.00 0.00 N ATOM 293 CA LEU X 19 -5.343 1.209 -4.111 1.00 0.00 C ATOM 294 C LEU X 19 -6.433 1.171 -3.037 1.00 0.00 C ATOM 295 O LEU X 19 -7.542 1.627 -3.245 1.00 0.00 O ATOM 296 CB LEU X 19 -5.073 -0.197 -4.658 1.00 0.00 C ATOM 297 CG LEU X 19 -5.936 -0.447 -5.900 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.277 -1.508 -6.787 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.321 -0.939 -5.469 1.00 0.00 C ATOM 0 H LEU X 19 -3.381 0.908 -3.323 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.671 1.876 -4.908 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.018 -0.302 -4.910 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.294 -0.943 -3.894 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.033 0.483 -6.460 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.895 -1.681 -7.668 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.291 -1.161 -7.098 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.175 -2.438 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.935 -1.117 -6.352 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.219 -1.866 -4.905 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.796 -0.184 -4.842 1.00 0.00 H new ATOM 311 N LEU X 20 -6.098 0.630 -1.892 1.00 0.00 N ATOM 312 CA LEU X 20 -7.070 0.536 -0.753 1.00 0.00 C ATOM 313 C LEU X 20 -7.506 1.940 -0.305 1.00 0.00 C ATOM 314 O LEU X 20 -8.651 2.141 0.056 1.00 0.00 O ATOM 315 CB LEU X 20 -6.324 -0.187 0.382 1.00 0.00 C ATOM 316 CG LEU X 20 -6.876 -1.607 0.591 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.375 -1.558 0.905 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.650 -2.449 -0.670 1.00 0.00 C ATOM 0 H LEU X 20 -5.176 0.242 -1.693 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.973 -0.003 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.261 -0.238 0.148 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.420 0.384 1.306 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.350 -2.060 1.431 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.750 -2.571 1.050 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.538 -0.977 1.813 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.905 -1.090 0.076 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.044 -3.453 -0.513 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.163 -1.986 -1.513 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.582 -2.507 -0.882 1.00 0.00 H new ATOM 330 N LEU X 21 -6.608 2.906 -0.331 1.00 0.00 N ATOM 331 CA LEU X 21 -6.961 4.305 0.086 1.00 0.00 C ATOM 332 C LEU X 21 -8.103 4.857 -0.780 1.00 0.00 C ATOM 333 O LEU X 21 -8.956 5.577 -0.296 1.00 0.00 O ATOM 334 CB LEU X 21 -5.680 5.133 -0.091 1.00 0.00 C ATOM 335 CG LEU X 21 -5.820 6.484 0.624 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.849 6.276 2.142 1.00 0.00 C ATOM 337 CD2 LEU X 21 -4.629 7.375 0.262 1.00 0.00 C ATOM 0 H LEU X 21 -5.640 2.781 -0.626 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.312 4.340 1.117 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.827 4.587 0.311 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.485 5.293 -1.151 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.749 6.958 0.309 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.949 7.241 2.640 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.696 5.642 2.406 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.924 5.797 2.461 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -4.726 8.335 0.768 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -3.704 6.891 0.576 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -4.608 7.534 -0.816 1.00 0.00 H new ATOM 349 N ALA X 22 -8.123 4.513 -2.043 1.00 0.00 N ATOM 350 CA ALA X 22 -9.211 4.997 -2.953 1.00 0.00 C ATOM 351 C ALA X 22 -10.324 3.938 -3.086 1.00 0.00 C ATOM 352 O ALA X 22 -11.114 3.981 -4.014 1.00 0.00 O ATOM 353 CB ALA X 22 -8.531 5.248 -4.303 1.00 0.00 C ATOM 0 H ALA X 22 -7.428 3.913 -2.488 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.688 5.899 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.269 5.605 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.749 5.998 -4.183 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.091 4.320 -4.667 1.00 0.00 H new ATOM 359 N LEU X 23 -10.396 2.995 -2.169 1.00 0.00 N ATOM 360 CA LEU X 23 -11.445 1.936 -2.225 1.00 0.00 C ATOM 361 C LEU X 23 -12.181 1.863 -0.879 1.00 0.00 C ATOM 362 O LEU X 23 -11.561 1.911 0.169 1.00 0.00 O ATOM 363 CB LEU X 23 -10.691 0.634 -2.504 1.00 0.00 C ATOM 364 CG LEU X 23 -11.638 -0.409 -3.112 1.00 0.00 C ATOM 365 CD1 LEU X 23 -10.885 -1.238 -4.152 1.00 0.00 C ATOM 366 CD2 LEU X 23 -12.160 -1.339 -2.011 1.00 0.00 C ATOM 0 H LEU X 23 -9.760 2.919 -1.375 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.195 2.133 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.862 0.824 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.261 0.249 -1.579 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.476 0.102 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -11.558 -1.979 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -10.513 -0.583 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -10.046 -1.745 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -12.832 -2.078 -2.447 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.321 -1.847 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -12.699 -0.754 -1.266 1.00 0.00 H new ATOM 378 N PRO X 24 -13.484 1.750 -0.954 1.00 0.00 N ATOM 379 CA PRO X 24 -14.328 1.673 0.264 1.00 0.00 C ATOM 380 C PRO X 24 -14.388 0.227 0.793 1.00 0.00 C ATOM 381 O PRO X 24 -14.483 -0.704 0.015 1.00 0.00 O ATOM 382 CB PRO X 24 -15.689 2.160 -0.231 1.00 0.00 C ATOM 383 CG PRO X 24 -15.712 1.894 -1.705 1.00 0.00 C ATOM 384 CD PRO X 24 -14.295 1.683 -2.173 1.00 0.00 C ATOM 0 HA PRO X 24 -13.952 2.264 1.099 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.499 1.633 0.273 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -15.822 3.222 -0.024 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -16.318 1.014 -1.922 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -16.165 2.732 -2.234 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -14.182 0.720 -2.671 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -13.997 2.449 -2.889 1.00 0.00 H new ATOM 392 N PRO X 25 -14.332 0.084 2.102 1.00 0.00 N ATOM 393 CA PRO X 25 -14.381 -1.269 2.731 1.00 0.00 C ATOM 394 C PRO X 25 -15.800 -1.860 2.662 1.00 0.00 C ATOM 395 O PRO X 25 -16.733 -1.218 2.214 1.00 0.00 O ATOM 396 CB PRO X 25 -13.964 -1.009 4.177 1.00 0.00 C ATOM 397 CG PRO X 25 -14.311 0.421 4.432 1.00 0.00 C ATOM 398 CD PRO X 25 -14.218 1.145 3.117 1.00 0.00 C ATOM 0 HA PRO X 25 -13.738 -1.992 2.229 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -14.491 -1.671 4.864 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -12.898 -1.187 4.318 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -15.316 0.505 4.847 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -13.628 0.858 5.161 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -15.015 1.881 3.012 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -13.274 1.682 3.026 1.00 0.00 H new ATOM 406 N ARG X 26 -15.961 -3.081 3.111 1.00 0.00 N ATOM 407 CA ARG X 26 -17.309 -3.734 3.085 1.00 0.00 C ATOM 408 C ARG X 26 -17.889 -3.891 4.504 1.00 0.00 C ATOM 409 O ARG X 26 -19.025 -4.302 4.647 1.00 0.00 O ATOM 410 CB ARG X 26 -17.093 -5.104 2.430 1.00 0.00 C ATOM 411 CG ARG X 26 -17.351 -5.012 0.920 1.00 0.00 C ATOM 412 CD ARG X 26 -18.860 -4.980 0.649 1.00 0.00 C ATOM 413 NE ARG X 26 -19.011 -5.241 -0.814 1.00 0.00 N ATOM 414 CZ ARG X 26 -18.968 -4.254 -1.673 1.00 0.00 C ATOM 415 NH1 ARG X 26 -19.933 -3.370 -1.703 1.00 0.00 N ATOM 416 NH2 ARG X 26 -17.958 -4.159 -2.503 1.00 0.00 N ATOM 0 H ARG X 26 -15.213 -3.657 3.497 1.00 0.00 H new ATOM 0 HA ARG X 26 -18.028 -3.129 2.532 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -16.075 -5.447 2.613 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -17.762 -5.839 2.877 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -16.881 -4.115 0.516 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -16.900 -5.865 0.413 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -19.380 -5.736 1.238 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -19.287 -4.015 0.921 1.00 0.00 H new ATOM 0 HE ARG X 26 -19.149 -6.195 -1.146 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -20.718 -3.450 -1.057 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -19.900 -2.601 -2.372 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -17.210 -4.852 -2.478 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -17.920 -3.392 -3.174 1.00 0.00 H new ATOM 430 N ALA X 27 -17.140 -3.570 5.539 1.00 0.00 N ATOM 431 CA ALA X 27 -17.659 -3.702 6.936 1.00 0.00 C ATOM 432 C ALA X 27 -17.497 -2.361 7.672 1.00 0.00 C ATOM 433 O ALA X 27 -16.829 -2.269 8.685 1.00 0.00 O ATOM 434 CB ALA X 27 -16.805 -4.803 7.574 1.00 0.00 C ATOM 0 H ALA X 27 -16.184 -3.220 5.470 1.00 0.00 H new ATOM 0 HA ALA X 27 -18.718 -3.955 6.977 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -17.125 -4.960 8.604 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -16.925 -5.729 7.011 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -15.757 -4.504 7.561 1.00 0.00 H new ATOM 440 N TYR X 28 -18.108 -1.324 7.153 1.00 0.00 N ATOM 441 CA TYR X 28 -18.012 0.032 7.791 1.00 0.00 C ATOM 442 C TYR X 28 -19.386 0.560 8.251 1.00 0.00 C ATOM 443 O TYR X 28 -19.446 1.563 8.941 1.00 0.00 O ATOM 444 CB TYR X 28 -17.387 0.953 6.726 1.00 0.00 C ATOM 445 CG TYR X 28 -18.307 1.123 5.532 1.00 0.00 C ATOM 446 CD1 TYR X 28 -19.315 2.095 5.554 1.00 0.00 C ATOM 447 CD2 TYR X 28 -18.149 0.312 4.403 1.00 0.00 C ATOM 448 CE1 TYR X 28 -20.162 2.252 4.452 1.00 0.00 C ATOM 449 CE2 TYR X 28 -18.995 0.469 3.301 1.00 0.00 C ATOM 450 CZ TYR X 28 -20.002 1.439 3.324 1.00 0.00 C ATOM 451 OH TYR X 28 -20.835 1.591 2.236 1.00 0.00 O ATOM 0 H TYR X 28 -18.675 -1.357 6.306 1.00 0.00 H new ATOM 0 HA TYR X 28 -17.405 -0.009 8.695 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -17.175 1.928 7.165 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -16.435 0.537 6.397 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -19.439 2.724 6.423 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -17.371 -0.437 4.383 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -20.940 3.001 4.472 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -18.871 -0.159 2.431 1.00 0.00 H new ATOM 0 HH TYR X 28 -20.585 0.948 1.540 1.00 0.00 H new ATOM 461 N ALA X 29 -20.475 -0.084 7.888 1.00 0.00 N ATOM 462 CA ALA X 29 -21.825 0.402 8.318 1.00 0.00 C ATOM 463 C ALA X 29 -22.390 -0.505 9.423 1.00 0.00 C ATOM 464 O ALA X 29 -22.576 -0.009 10.520 1.00 0.00 O ATOM 465 CB ALA X 29 -22.696 0.358 7.057 1.00 0.00 C ATOM 466 OXT ALA X 29 -22.624 -1.676 9.161 1.00 0.00 O ATOM 0 H ALA X 29 -20.484 -0.926 7.312 1.00 0.00 H new ATOM 0 HA ALA X 29 -21.788 1.408 8.735 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -23.702 0.702 7.298 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -22.264 1.005 6.294 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -22.742 -0.664 6.682 1.00 0.00 H new TER 472 ALA X 29