USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 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+ 132:sc= 0.0488 (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 18.189 -3.786 -7.807 1.00 0.00 N ATOM 2 CA ARG X 1 19.211 -4.618 -7.094 1.00 0.00 C ATOM 3 C ARG X 1 18.525 -5.717 -6.271 1.00 0.00 C ATOM 4 O ARG X 1 17.366 -5.599 -5.913 1.00 0.00 O ATOM 5 CB ARG X 1 19.969 -3.654 -6.174 1.00 0.00 C ATOM 6 CG ARG X 1 21.181 -3.072 -6.909 1.00 0.00 C ATOM 7 CD ARG X 1 21.736 -1.885 -6.117 1.00 0.00 C ATOM 8 NE ARG X 1 23.119 -1.676 -6.638 1.00 0.00 N ATOM 9 CZ ARG X 1 23.370 -0.700 -7.473 1.00 0.00 C ATOM 10 NH1 ARG X 1 23.425 0.533 -7.037 1.00 0.00 N ATOM 11 NH2 ARG X 1 23.568 -0.963 -8.740 1.00 0.00 N ATOM 0 H1 ARG X 1 18.398 -2.778 -7.659 1.00 0.00 H new ATOM 0 H2 ARG X 1 18.216 -4.000 -8.824 1.00 0.00 H new ATOM 0 H3 ARG X 1 17.243 -4.002 -7.433 1.00 0.00 H new ATOM 0 HA ARG X 1 19.883 -5.114 -7.794 1.00 0.00 H new ATOM 0 HB2 ARG X 1 19.308 -2.849 -5.852 1.00 0.00 H new ATOM 0 HB3 ARG X 1 20.295 -4.177 -5.275 1.00 0.00 H new ATOM 0 HG2 ARG X 1 21.950 -3.836 -7.027 1.00 0.00 H new ATOM 0 HG3 ARG X 1 20.893 -2.752 -7.911 1.00 0.00 H new ATOM 0 HD2 ARG X 1 21.123 -0.995 -6.261 1.00 0.00 H new ATOM 0 HD3 ARG X 1 21.746 -2.096 -5.048 1.00 0.00 H new ATOM 0 HE ARG X 1 23.872 -2.297 -6.342 1.00 0.00 H new ATOM 0 HH11 ARG X 1 23.272 0.732 -6.048 1.00 0.00 H new ATOM 0 HH12 ARG X 1 23.621 1.295 -7.686 1.00 0.00 H new ATOM 0 HH21 ARG X 1 23.526 -1.926 -9.074 1.00 0.00 H new ATOM 0 HH22 ARG X 1 23.764 -0.205 -9.394 1.00 0.00 H new ATOM 27 N LEU X 2 19.238 -6.780 -5.972 1.00 0.00 N ATOM 28 CA LEU X 2 18.644 -7.898 -5.170 1.00 0.00 C ATOM 29 C LEU X 2 18.549 -7.488 -3.692 1.00 0.00 C ATOM 30 O LEU X 2 19.492 -7.634 -2.932 1.00 0.00 O ATOM 31 CB LEU X 2 19.583 -9.102 -5.355 1.00 0.00 C ATOM 32 CG LEU X 2 18.880 -10.194 -6.167 1.00 0.00 C ATOM 33 CD1 LEU X 2 19.922 -11.156 -6.743 1.00 0.00 C ATOM 34 CD2 LEU X 2 17.923 -10.976 -5.261 1.00 0.00 C ATOM 0 H LEU X 2 20.209 -6.921 -6.251 1.00 0.00 H new ATOM 0 HA LEU X 2 17.634 -8.144 -5.497 1.00 0.00 H new ATOM 0 HB2 LEU X 2 20.494 -8.788 -5.864 1.00 0.00 H new ATOM 0 HB3 LEU X 2 19.880 -9.495 -4.383 1.00 0.00 H new ATOM 0 HG LEU X 2 18.319 -9.730 -6.978 1.00 0.00 H new ATOM 0 HD11 LEU X 2 19.420 -11.932 -7.321 1.00 0.00 H new ATOM 0 HD12 LEU X 2 20.606 -10.607 -7.390 1.00 0.00 H new ATOM 0 HD13 LEU X 2 20.483 -11.615 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU X 2 17.425 -11.752 -5.842 1.00 0.00 H new ATOM 0 HD22 LEU X 2 18.485 -11.436 -4.448 1.00 0.00 H new ATOM 0 HD23 LEU X 2 17.177 -10.297 -4.847 1.00 0.00 H new ATOM 46 N VAL X 3 17.412 -6.975 -3.285 1.00 0.00 N ATOM 47 CA VAL X 3 17.236 -6.548 -1.857 1.00 0.00 C ATOM 48 C VAL X 3 16.871 -7.758 -0.980 1.00 0.00 C ATOM 49 O VAL X 3 16.207 -8.668 -1.443 1.00 0.00 O ATOM 50 CB VAL X 3 16.120 -5.483 -1.835 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.566 -4.247 -2.622 1.00 0.00 C ATOM 52 CG2 VAL X 3 14.819 -6.024 -2.449 1.00 0.00 C ATOM 0 H VAL X 3 16.596 -6.833 -3.880 1.00 0.00 H new ATOM 0 HA VAL X 3 18.159 -6.131 -1.455 1.00 0.00 H new ATOM 0 HB VAL X 3 15.931 -5.219 -0.794 1.00 0.00 H new ATOM 0 HG11 VAL X 3 15.774 -3.498 -2.603 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.467 -3.833 -2.170 1.00 0.00 H new ATOM 0 HG13 VAL X 3 16.775 -4.529 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL X 3 14.053 -5.249 -2.418 1.00 0.00 H new ATOM 0 HG22 VAL X 3 14.999 -6.316 -3.484 1.00 0.00 H new ATOM 0 HG23 VAL X 3 14.482 -6.891 -1.881 1.00 0.00 H new ATOM 62 N PRO X 4 17.318 -7.736 0.261 1.00 0.00 N ATOM 63 CA PRO X 4 17.033 -8.851 1.207 1.00 0.00 C ATOM 64 C PRO X 4 15.702 -8.637 1.961 1.00 0.00 C ATOM 65 O PRO X 4 15.594 -8.969 3.128 1.00 0.00 O ATOM 66 CB PRO X 4 18.228 -8.791 2.160 1.00 0.00 C ATOM 67 CG PRO X 4 18.727 -7.378 2.113 1.00 0.00 C ATOM 68 CD PRO X 4 18.129 -6.696 0.909 1.00 0.00 C ATOM 0 HA PRO X 4 16.918 -9.815 0.711 1.00 0.00 H new ATOM 0 HB2 PRO X 4 17.933 -9.067 3.173 1.00 0.00 H new ATOM 0 HB3 PRO X 4 19.006 -9.490 1.853 1.00 0.00 H new ATOM 0 HG2 PRO X 4 18.449 -6.848 3.024 1.00 0.00 H new ATOM 0 HG3 PRO X 4 19.815 -7.363 2.054 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.519 -5.841 1.200 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.904 -6.322 0.239 1.00 0.00 H new ATOM 76 N GLY X 5 14.692 -8.092 1.315 1.00 0.00 N ATOM 77 CA GLY X 5 13.381 -7.868 2.004 1.00 0.00 C ATOM 78 C GLY X 5 13.259 -6.420 2.504 1.00 0.00 C ATOM 79 O GLY X 5 12.177 -5.865 2.500 1.00 0.00 O ATOM 0 H GLY X 5 14.722 -7.794 0.340 1.00 0.00 H new ATOM 0 HA2 GLY X 5 12.564 -8.089 1.318 1.00 0.00 H new ATOM 0 HA3 GLY X 5 13.286 -8.555 2.845 1.00 0.00 H new ATOM 83 N ALA X 6 14.347 -5.811 2.937 1.00 0.00 N ATOM 84 CA ALA X 6 14.310 -4.396 3.449 1.00 0.00 C ATOM 85 C ALA X 6 13.595 -3.450 2.473 1.00 0.00 C ATOM 86 O ALA X 6 12.685 -2.734 2.851 1.00 0.00 O ATOM 87 CB ALA X 6 15.776 -3.984 3.620 1.00 0.00 C ATOM 0 H ALA X 6 15.271 -6.242 2.957 1.00 0.00 H new ATOM 0 HA ALA X 6 13.752 -4.336 4.384 1.00 0.00 H new ATOM 0 HB1 ALA X 6 15.825 -2.960 3.991 1.00 0.00 H new ATOM 0 HB2 ALA X 6 16.261 -4.652 4.332 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.286 -4.046 2.659 1.00 0.00 H new ATOM 93 N ALA X 7 13.998 -3.456 1.231 1.00 0.00 N ATOM 94 CA ALA X 7 13.353 -2.571 0.205 1.00 0.00 C ATOM 95 C ALA X 7 12.265 -3.333 -0.579 1.00 0.00 C ATOM 96 O ALA X 7 11.884 -2.923 -1.660 1.00 0.00 O ATOM 97 CB ALA X 7 14.494 -2.125 -0.717 1.00 0.00 C ATOM 0 H ALA X 7 14.754 -4.041 0.875 1.00 0.00 H new ATOM 0 HA ALA X 7 12.850 -1.719 0.663 1.00 0.00 H new ATOM 0 HB1 ALA X 7 14.099 -1.473 -1.496 1.00 0.00 H new ATOM 0 HB2 ALA X 7 15.241 -1.585 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.954 -3.000 -1.176 1.00 0.00 H new ATOM 103 N TYR X 8 11.761 -4.424 -0.043 1.00 0.00 N ATOM 104 CA TYR X 8 10.697 -5.207 -0.743 1.00 0.00 C ATOM 105 C TYR X 8 9.360 -4.969 -0.041 1.00 0.00 C ATOM 106 O TYR X 8 8.406 -4.530 -0.651 1.00 0.00 O ATOM 107 CB TYR X 8 11.123 -6.678 -0.650 1.00 0.00 C ATOM 108 CG TYR X 8 10.891 -7.360 -1.977 1.00 0.00 C ATOM 109 CD1 TYR X 8 9.592 -7.476 -2.489 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.976 -7.875 -2.697 1.00 0.00 C ATOM 111 CE1 TYR X 8 9.379 -8.106 -3.719 1.00 0.00 C ATOM 112 CE2 TYR X 8 11.762 -8.505 -3.927 1.00 0.00 C ATOM 113 CZ TYR X 8 10.464 -8.620 -4.438 1.00 0.00 C ATOM 114 OH TYR X 8 10.254 -9.241 -5.651 1.00 0.00 O ATOM 0 H TYR X 8 12.047 -4.806 0.859 1.00 0.00 H new ATOM 0 HA TYR X 8 10.576 -4.912 -1.785 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.176 -6.745 -0.375 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.556 -7.182 0.133 1.00 0.00 H new ATOM 0 HD1 TYR X 8 8.755 -7.079 -1.934 1.00 0.00 H new ATOM 0 HD2 TYR X 8 12.977 -7.786 -2.303 1.00 0.00 H new ATOM 0 HE1 TYR X 8 8.378 -8.196 -4.114 1.00 0.00 H new ATOM 0 HE2 TYR X 8 12.598 -8.903 -4.483 1.00 0.00 H new ATOM 0 HH TYR X 8 11.112 -9.539 -6.019 1.00 0.00 H new ATOM 124 N ALA X 9 9.301 -5.249 1.237 1.00 0.00 N ATOM 125 CA ALA X 9 8.035 -5.039 2.015 1.00 0.00 C ATOM 126 C ALA X 9 7.673 -3.548 2.021 1.00 0.00 C ATOM 127 O ALA X 9 6.520 -3.179 1.891 1.00 0.00 O ATOM 128 CB ALA X 9 8.324 -5.539 3.435 1.00 0.00 C ATOM 0 H ALA X 9 10.081 -5.617 1.782 1.00 0.00 H new ATOM 0 HA ALA X 9 7.192 -5.575 1.579 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.435 -5.412 4.053 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.595 -6.594 3.401 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.148 -4.967 3.862 1.00 0.00 H new ATOM 134 N LEU X 10 8.668 -2.707 2.158 1.00 0.00 N ATOM 135 CA LEU X 10 8.451 -1.222 2.165 1.00 0.00 C ATOM 136 C LEU X 10 7.799 -0.782 0.845 1.00 0.00 C ATOM 137 O LEU X 10 6.895 0.034 0.830 1.00 0.00 O ATOM 138 CB LEU X 10 9.856 -0.612 2.291 1.00 0.00 C ATOM 139 CG LEU X 10 9.867 0.463 3.379 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.305 0.689 3.852 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.305 1.772 2.815 1.00 0.00 C ATOM 0 H LEU X 10 9.642 -2.991 2.268 1.00 0.00 H new ATOM 0 HA LEU X 10 7.794 -0.905 2.975 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.579 -1.391 2.532 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.160 -0.179 1.338 1.00 0.00 H new ATOM 0 HG LEU X 10 9.251 0.137 4.218 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.317 1.455 4.628 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.706 -0.241 4.254 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.918 1.015 3.011 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.314 2.536 3.592 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.919 2.100 1.976 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.282 1.612 2.475 1.00 0.00 H new ATOM 153 N TYR X 11 8.259 -1.329 -0.254 1.00 0.00 N ATOM 154 CA TYR X 11 7.693 -0.975 -1.595 1.00 0.00 C ATOM 155 C TYR X 11 6.401 -1.755 -1.883 1.00 0.00 C ATOM 156 O TYR X 11 5.600 -1.343 -2.700 1.00 0.00 O ATOM 157 CB TYR X 11 8.792 -1.333 -2.602 1.00 0.00 C ATOM 158 CG TYR X 11 9.681 -0.130 -2.817 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.664 0.191 -1.872 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.522 0.664 -3.959 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.486 1.307 -2.069 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.343 1.780 -4.155 1.00 0.00 C ATOM 163 CZ TYR X 11 11.325 2.101 -3.210 1.00 0.00 C ATOM 164 OH TYR X 11 12.134 3.201 -3.404 1.00 0.00 O ATOM 0 H TYR X 11 9.013 -2.015 -0.279 1.00 0.00 H new ATOM 0 HA TYR X 11 7.419 0.079 -1.650 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.380 -2.173 -2.233 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.348 -1.645 -3.547 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.788 -0.422 -0.992 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.766 0.415 -4.689 1.00 0.00 H new ATOM 0 HE1 TYR X 11 12.244 1.555 -1.341 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.219 2.394 -5.035 1.00 0.00 H new ATOM 0 HH TYR X 11 11.891 3.641 -4.245 1.00 0.00 H new ATOM 174 N GLY X 12 6.199 -2.869 -1.223 1.00 0.00 N ATOM 175 CA GLY X 12 4.971 -3.693 -1.441 1.00 0.00 C ATOM 176 C GLY X 12 3.762 -3.094 -0.707 1.00 0.00 C ATOM 177 O GLY X 12 2.638 -3.289 -1.130 1.00 0.00 O ATOM 0 H GLY X 12 6.845 -3.248 -0.531 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.757 -3.756 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.145 -4.710 -1.090 1.00 0.00 H new ATOM 181 N VAL X 13 3.964 -2.375 0.378 1.00 0.00 N ATOM 182 CA VAL X 13 2.796 -1.780 1.114 1.00 0.00 C ATOM 183 C VAL X 13 2.260 -0.523 0.414 1.00 0.00 C ATOM 184 O VAL X 13 1.118 -0.158 0.618 1.00 0.00 O ATOM 185 CB VAL X 13 3.255 -1.457 2.550 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.601 -2.753 3.291 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.480 -0.529 2.551 1.00 0.00 C ATOM 0 H VAL X 13 4.879 -2.176 0.782 1.00 0.00 H new ATOM 0 HA VAL X 13 1.974 -2.496 1.130 1.00 0.00 H new ATOM 0 HB VAL X 13 2.435 -0.947 3.056 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.925 -2.517 4.305 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.721 -3.395 3.331 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.404 -3.270 2.765 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.778 -0.321 3.579 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.303 -1.013 2.025 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.229 0.406 2.050 1.00 0.00 H new ATOM 197 N TRP X 14 3.064 0.131 -0.399 1.00 0.00 N ATOM 198 CA TRP X 14 2.601 1.369 -1.117 1.00 0.00 C ATOM 199 C TRP X 14 1.289 1.122 -1.884 1.00 0.00 C ATOM 200 O TRP X 14 0.337 1.843 -1.672 1.00 0.00 O ATOM 201 CB TRP X 14 3.731 1.776 -2.077 1.00 0.00 C ATOM 202 CG TRP X 14 3.406 3.087 -2.727 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.473 3.332 -4.056 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.963 4.330 -2.106 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.099 4.643 -4.289 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.775 5.299 -3.118 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.708 4.704 -0.776 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.349 6.596 -2.819 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.281 6.003 -0.471 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.100 6.948 -1.488 1.00 0.00 C ATOM 0 H TRP X 14 4.027 -0.142 -0.597 1.00 0.00 H new ATOM 0 HA TRP X 14 2.390 2.165 -0.403 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.672 1.855 -1.532 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.867 1.008 -2.838 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.770 2.620 -4.812 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.066 5.073 -5.213 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.842 3.984 0.018 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.213 7.320 -3.609 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.090 6.277 0.556 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.769 7.947 -1.246 1.00 0.00 H new ATOM 221 N PRO X 15 1.257 0.120 -2.743 1.00 0.00 N ATOM 222 CA PRO X 15 0.013 -0.171 -3.511 1.00 0.00 C ATOM 223 C PRO X 15 -1.087 -0.721 -2.586 1.00 0.00 C ATOM 224 O PRO X 15 -2.255 -0.547 -2.867 1.00 0.00 O ATOM 225 CB PRO X 15 0.457 -1.197 -4.552 1.00 0.00 C ATOM 226 CG PRO X 15 1.661 -1.851 -3.960 1.00 0.00 C ATOM 227 CD PRO X 15 2.334 -0.824 -3.089 1.00 0.00 C ATOM 0 HA PRO X 15 -0.423 0.715 -3.973 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.330 -1.924 -4.750 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.695 -0.718 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.377 -2.726 -3.376 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.337 -2.196 -4.743 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.766 -1.279 -2.198 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.146 -0.325 -3.617 1.00 0.00 H new ATOM 235 N LEU X 16 -0.731 -1.368 -1.495 1.00 0.00 N ATOM 236 CA LEU X 16 -1.766 -1.915 -0.557 1.00 0.00 C ATOM 237 C LEU X 16 -2.425 -0.761 0.197 1.00 0.00 C ATOM 238 O LEU X 16 -3.638 -0.667 0.240 1.00 0.00 O ATOM 239 CB LEU X 16 -1.029 -2.864 0.401 1.00 0.00 C ATOM 240 CG LEU X 16 -1.083 -4.315 -0.103 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.533 -4.808 -0.151 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.464 -4.417 -1.502 1.00 0.00 C ATOM 0 H LEU X 16 0.235 -1.540 -1.215 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.555 -2.452 -1.083 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.010 -2.549 0.501 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.477 -2.804 1.393 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.514 -4.938 0.587 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.556 -5.837 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -2.966 -4.762 0.848 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.110 -4.176 -0.826 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.509 -5.450 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.018 -3.780 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.576 -4.093 -1.464 1.00 0.00 H new ATOM 254 N LEU X 17 -1.640 0.124 0.765 1.00 0.00 N ATOM 255 CA LEU X 17 -2.230 1.292 1.493 1.00 0.00 C ATOM 256 C LEU X 17 -2.915 2.196 0.459 1.00 0.00 C ATOM 257 O LEU X 17 -3.895 2.851 0.756 1.00 0.00 O ATOM 258 CB LEU X 17 -1.092 1.994 2.260 1.00 0.00 C ATOM 259 CG LEU X 17 -0.062 2.634 1.316 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.461 4.078 0.991 1.00 0.00 C ATOM 261 CD2 LEU X 17 1.310 2.635 1.996 1.00 0.00 C ATOM 0 H LEU X 17 -0.621 0.088 0.756 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.986 1.001 2.223 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -1.514 2.762 2.909 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.591 1.272 2.905 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.024 2.059 0.391 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.278 4.518 0.322 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.438 4.086 0.508 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.507 4.659 1.912 1.00 0.00 H new ATOM 0 HD21 LEU X 17 2.045 3.088 1.331 1.00 0.00 H new ATOM 0 HD22 LEU X 17 1.257 3.208 2.922 1.00 0.00 H new ATOM 0 HD23 LEU X 17 1.606 1.610 2.220 1.00 0.00 H new ATOM 273 N LEU X 18 -2.418 2.199 -0.761 1.00 0.00 N ATOM 274 CA LEU X 18 -3.038 3.014 -1.851 1.00 0.00 C ATOM 275 C LEU X 18 -4.404 2.378 -2.149 1.00 0.00 C ATOM 276 O LEU X 18 -5.399 3.063 -2.292 1.00 0.00 O ATOM 277 CB LEU X 18 -2.106 2.884 -3.068 1.00 0.00 C ATOM 278 CG LEU X 18 -1.040 3.988 -3.065 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.119 3.811 -4.273 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.701 5.366 -3.141 1.00 0.00 C ATOM 0 H LEU X 18 -1.599 1.663 -1.046 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.170 4.065 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.623 1.907 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.691 2.941 -3.986 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.465 3.916 -2.142 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.638 4.595 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.367 2.837 -4.220 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.705 3.875 -5.190 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.932 6.139 -3.138 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -2.286 5.439 -4.058 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.357 5.503 -2.281 1.00 0.00 H new ATOM 292 N LEU X 19 -4.438 1.059 -2.214 1.00 0.00 N ATOM 293 CA LEU X 19 -5.716 0.327 -2.470 1.00 0.00 C ATOM 294 C LEU X 19 -6.657 0.574 -1.288 1.00 0.00 C ATOM 295 O LEU X 19 -7.837 0.805 -1.460 1.00 0.00 O ATOM 296 CB LEU X 19 -5.341 -1.164 -2.563 1.00 0.00 C ATOM 297 CG LEU X 19 -6.007 -1.829 -3.776 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.521 -1.588 -3.760 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.411 -1.261 -5.068 1.00 0.00 C ATOM 0 H LEU X 19 -3.621 0.459 -2.098 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.216 0.654 -3.382 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.258 -1.265 -2.638 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.647 -1.676 -1.651 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.823 -2.902 -3.728 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.975 -2.067 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.947 -2.009 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.719 -0.517 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.886 -1.735 -5.927 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.583 -0.185 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -4.339 -1.458 -5.092 1.00 0.00 H new ATOM 311 N LEU X 20 -6.111 0.535 -0.095 1.00 0.00 N ATOM 312 CA LEU X 20 -6.911 0.774 1.150 1.00 0.00 C ATOM 313 C LEU X 20 -7.447 2.213 1.146 1.00 0.00 C ATOM 314 O LEU X 20 -8.603 2.443 1.446 1.00 0.00 O ATOM 315 CB LEU X 20 -5.931 0.563 2.315 1.00 0.00 C ATOM 316 CG LEU X 20 -6.225 -0.768 3.017 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.968 -1.252 3.744 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.353 -0.574 4.034 1.00 0.00 C ATOM 0 H LEU X 20 -5.123 0.343 0.071 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.769 0.106 1.228 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.906 0.569 1.944 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.017 1.385 3.026 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.526 -1.507 2.275 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.178 -2.198 4.243 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.162 -1.392 3.023 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.668 -0.510 4.484 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.561 -1.521 4.532 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.052 0.167 4.774 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.251 -0.230 3.520 1.00 0.00 H new ATOM 330 N LEU X 21 -6.613 3.174 0.799 1.00 0.00 N ATOM 331 CA LEU X 21 -7.056 4.607 0.758 1.00 0.00 C ATOM 332 C LEU X 21 -8.187 4.777 -0.262 1.00 0.00 C ATOM 333 O LEU X 21 -9.111 5.540 -0.053 1.00 0.00 O ATOM 334 CB LEU X 21 -5.823 5.419 0.342 1.00 0.00 C ATOM 335 CG LEU X 21 -5.998 6.885 0.758 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.240 7.152 2.061 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.445 7.794 -0.343 1.00 0.00 C ATOM 0 H LEU X 21 -5.638 3.022 0.541 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.439 4.941 1.722 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.929 5.004 0.808 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.680 5.353 -0.737 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.058 7.090 0.910 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.369 8.195 2.350 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.630 6.507 2.848 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.180 6.945 1.914 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.568 8.837 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.386 7.582 -0.493 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -5.986 7.612 -1.271 1.00 0.00 H new ATOM 349 N ALA X 22 -8.113 4.056 -1.353 1.00 0.00 N ATOM 350 CA ALA X 22 -9.169 4.134 -2.410 1.00 0.00 C ATOM 351 C ALA X 22 -10.081 2.891 -2.333 1.00 0.00 C ATOM 352 O ALA X 22 -10.544 2.393 -3.344 1.00 0.00 O ATOM 353 CB ALA X 22 -8.394 4.177 -3.731 1.00 0.00 C ATOM 0 H ALA X 22 -7.354 3.407 -1.559 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.819 5.002 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.096 4.235 -4.563 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.744 5.052 -3.743 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.790 3.275 -3.828 1.00 0.00 H new ATOM 359 N LEU X 23 -10.342 2.391 -1.142 1.00 0.00 N ATOM 360 CA LEU X 23 -11.215 1.187 -0.984 1.00 0.00 C ATOM 361 C LEU X 23 -12.643 1.615 -0.594 1.00 0.00 C ATOM 362 O LEU X 23 -12.834 2.352 0.358 1.00 0.00 O ATOM 363 CB LEU X 23 -10.546 0.357 0.121 1.00 0.00 C ATOM 364 CG LEU X 23 -10.849 -1.146 -0.001 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.298 -1.432 0.395 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.597 -1.640 -1.432 1.00 0.00 C ATOM 0 H LEU X 23 -9.981 2.773 -0.268 1.00 0.00 H new ATOM 0 HA LEU X 23 -11.313 0.611 -1.904 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.468 0.510 0.083 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.885 0.714 1.094 1.00 0.00 H new ATOM 0 HG LEU X 23 -10.181 -1.679 0.676 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.496 -2.500 0.303 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.462 -1.120 1.426 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.970 -0.880 -0.262 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.818 -2.706 -1.493 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.240 -1.096 -2.123 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.553 -1.470 -1.697 1.00 0.00 H new ATOM 378 N PRO X 24 -13.597 1.138 -1.361 1.00 0.00 N ATOM 379 CA PRO X 24 -15.033 1.458 -1.134 1.00 0.00 C ATOM 380 C PRO X 24 -15.669 0.511 -0.097 1.00 0.00 C ATOM 381 O PRO X 24 -15.071 -0.481 0.275 1.00 0.00 O ATOM 382 CB PRO X 24 -15.645 1.261 -2.521 1.00 0.00 C ATOM 383 CG PRO X 24 -14.745 0.301 -3.238 1.00 0.00 C ATOM 384 CD PRO X 24 -13.425 0.252 -2.514 1.00 0.00 C ATOM 0 HA PRO X 24 -15.191 2.458 -0.730 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.658 0.865 -2.448 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -15.711 2.208 -3.056 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.197 -0.690 -3.269 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.599 0.618 -4.271 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.184 -0.763 -2.200 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.610 0.590 -3.154 1.00 0.00 H new ATOM 392 N PRO X 25 -16.867 0.848 0.339 1.00 0.00 N ATOM 393 CA PRO X 25 -17.587 0.009 1.345 1.00 0.00 C ATOM 394 C PRO X 25 -18.068 -1.317 0.725 1.00 0.00 C ATOM 395 O PRO X 25 -17.881 -1.565 -0.454 1.00 0.00 O ATOM 396 CB PRO X 25 -18.774 0.881 1.756 1.00 0.00 C ATOM 397 CG PRO X 25 -19.004 1.789 0.594 1.00 0.00 C ATOM 398 CD PRO X 25 -17.666 2.024 -0.049 1.00 0.00 C ATOM 0 HA PRO X 25 -16.954 -0.274 2.186 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -19.656 0.275 1.965 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -18.554 1.446 2.662 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -19.699 1.340 -0.115 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -19.446 2.730 0.921 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -17.754 2.106 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -17.211 2.949 0.305 1.00 0.00 H new ATOM 406 N ARG X 26 -18.690 -2.162 1.516 1.00 0.00 N ATOM 407 CA ARG X 26 -19.198 -3.476 0.995 1.00 0.00 C ATOM 408 C ARG X 26 -20.390 -3.266 0.042 1.00 0.00 C ATOM 409 O ARG X 26 -20.576 -4.031 -0.887 1.00 0.00 O ATOM 410 CB ARG X 26 -19.632 -4.277 2.229 1.00 0.00 C ATOM 411 CG ARG X 26 -19.609 -5.777 1.908 1.00 0.00 C ATOM 412 CD ARG X 26 -18.422 -6.446 2.613 1.00 0.00 C ATOM 413 NE ARG X 26 -19.020 -7.232 3.733 1.00 0.00 N ATOM 414 CZ ARG X 26 -18.874 -8.531 3.778 1.00 0.00 C ATOM 415 NH1 ARG X 26 -19.745 -9.305 3.182 1.00 0.00 N ATOM 416 NH2 ARG X 26 -17.857 -9.049 4.419 1.00 0.00 N ATOM 0 H ARG X 26 -18.869 -1.997 2.507 1.00 0.00 H new ATOM 0 HA ARG X 26 -18.430 -3.999 0.425 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -18.966 -4.064 3.065 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -20.634 -3.976 2.535 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -20.542 -6.240 2.229 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -19.534 -5.926 0.831 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -17.872 -7.092 1.929 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -17.717 -5.703 2.986 1.00 0.00 H new ATOM 0 HE ARG X 26 -19.544 -6.754 4.466 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -20.535 -8.895 2.684 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -19.634 -10.318 3.215 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -17.182 -8.440 4.881 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -17.740 -10.062 4.456 1.00 0.00 H new ATOM 430 N ALA X 27 -21.188 -2.241 0.264 1.00 0.00 N ATOM 431 CA ALA X 27 -22.364 -1.973 -0.623 1.00 0.00 C ATOM 432 C ALA X 27 -22.125 -0.689 -1.432 1.00 0.00 C ATOM 433 O ALA X 27 -22.930 0.227 -1.425 1.00 0.00 O ATOM 434 CB ALA X 27 -23.558 -1.823 0.327 1.00 0.00 C ATOM 0 H ALA X 27 -21.070 -1.576 1.029 1.00 0.00 H new ATOM 0 HA ALA X 27 -22.535 -2.770 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -24.460 -1.624 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -23.688 -2.743 0.897 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -23.376 -0.995 1.012 1.00 0.00 H new ATOM 440 N TYR X 28 -21.016 -0.628 -2.131 1.00 0.00 N ATOM 441 CA TYR X 28 -20.686 0.582 -2.958 1.00 0.00 C ATOM 442 C TYR X 28 -21.542 0.651 -4.241 1.00 0.00 C ATOM 443 O TYR X 28 -21.671 1.709 -4.828 1.00 0.00 O ATOM 444 CB TYR X 28 -19.181 0.485 -3.282 1.00 0.00 C ATOM 445 CG TYR X 28 -18.889 -0.648 -4.247 1.00 0.00 C ATOM 446 CD1 TYR X 28 -19.004 -0.441 -5.628 1.00 0.00 C ATOM 447 CD2 TYR X 28 -18.503 -1.903 -3.758 1.00 0.00 C ATOM 448 CE1 TYR X 28 -18.736 -1.487 -6.517 1.00 0.00 C ATOM 449 CE2 TYR X 28 -18.234 -2.948 -4.649 1.00 0.00 C ATOM 450 CZ TYR X 28 -18.351 -2.739 -6.028 1.00 0.00 C ATOM 451 OH TYR X 28 -18.088 -3.769 -6.908 1.00 0.00 O ATOM 0 H TYR X 28 -20.318 -1.371 -2.165 1.00 0.00 H new ATOM 0 HA TYR X 28 -20.910 1.498 -2.412 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -18.839 1.427 -3.712 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -18.619 0.333 -2.361 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -19.300 0.526 -6.006 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -18.413 -2.064 -2.694 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -18.826 -1.328 -7.581 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -17.936 -3.916 -4.273 1.00 0.00 H new ATOM 0 HH TYR X 28 -17.832 -4.571 -6.406 1.00 0.00 H new ATOM 461 N ALA X 29 -22.119 -0.451 -4.675 1.00 0.00 N ATOM 462 CA ALA X 29 -22.961 -0.439 -5.912 1.00 0.00 C ATOM 463 C ALA X 29 -24.451 -0.474 -5.539 1.00 0.00 C ATOM 464 O ALA X 29 -25.144 0.467 -5.884 1.00 0.00 O ATOM 465 CB ALA X 29 -22.554 -1.694 -6.693 1.00 0.00 C ATOM 466 OXT ALA X 29 -24.878 -1.436 -4.913 1.00 0.00 O ATOM 0 H ALA X 29 -22.040 -1.360 -4.220 1.00 0.00 H new ATOM 0 HA ALA X 29 -22.811 0.462 -6.506 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -23.132 -1.752 -7.615 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -21.492 -1.645 -6.933 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -22.748 -2.579 -6.087 1.00 0.00 H new TER 472 ALA X 29