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 Set 1.1: X 1 ARG N :NH3+ -152:sc= 0.441 (180deg=0) USER MOD Set 1.2: X 11 TYR OH : rot 124:sc= 1.41 USER MOD Single : X 8 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 14.165 2.548 -6.205 1.00 0.00 N ATOM 2 CA ARG X 1 14.792 1.372 -6.884 1.00 0.00 C ATOM 3 C ARG X 1 14.370 0.076 -6.178 1.00 0.00 C ATOM 4 O ARG X 1 14.246 0.042 -4.965 1.00 0.00 O ATOM 5 CB ARG X 1 16.307 1.584 -6.770 1.00 0.00 C ATOM 6 CG ARG X 1 17.024 0.829 -7.895 1.00 0.00 C ATOM 7 CD ARG X 1 18.505 1.227 -7.928 1.00 0.00 C ATOM 8 NE ARG X 1 18.553 2.516 -8.680 1.00 0.00 N ATOM 9 CZ ARG X 1 19.159 2.581 -9.835 1.00 0.00 C ATOM 10 NH1 ARG X 1 18.532 2.206 -10.922 1.00 0.00 N ATOM 11 NH2 ARG X 1 20.390 3.021 -9.899 1.00 0.00 N ATOM 0 H1 ARG X 1 14.039 3.319 -6.892 1.00 0.00 H new ATOM 0 H2 ARG X 1 13.239 2.273 -5.819 1.00 0.00 H new ATOM 0 H3 ARG X 1 14.780 2.871 -5.431 1.00 0.00 H new ATOM 0 HA ARG X 1 14.483 1.288 -7.926 1.00 0.00 H new ATOM 0 HB2 ARG X 1 16.540 2.647 -6.828 1.00 0.00 H new ATOM 0 HB3 ARG X 1 16.661 1.232 -5.801 1.00 0.00 H new ATOM 0 HG2 ARG X 1 16.930 -0.246 -7.741 1.00 0.00 H new ATOM 0 HG3 ARG X 1 16.556 1.055 -8.853 1.00 0.00 H new ATOM 0 HD2 ARG X 1 18.902 1.345 -6.920 1.00 0.00 H new ATOM 0 HD3 ARG X 1 19.106 0.463 -8.420 1.00 0.00 H new ATOM 0 HE ARG X 1 18.111 3.349 -8.290 1.00 0.00 H new ATOM 0 HH11 ARG X 1 17.573 1.864 -10.865 1.00 0.00 H new ATOM 0 HH12 ARG X 1 19.003 2.256 -11.825 1.00 0.00 H new ATOM 0 HH21 ARG X 1 20.873 3.312 -9.049 1.00 0.00 H new ATOM 0 HH22 ARG X 1 20.867 3.073 -10.799 1.00 0.00 H new ATOM 27 N LEU X 2 14.151 -0.981 -6.925 1.00 0.00 N ATOM 28 CA LEU X 2 13.737 -2.276 -6.299 1.00 0.00 C ATOM 29 C LEU X 2 14.924 -2.907 -5.560 1.00 0.00 C ATOM 30 O LEU X 2 15.934 -3.242 -6.152 1.00 0.00 O ATOM 31 CB LEU X 2 13.253 -3.181 -7.439 1.00 0.00 C ATOM 32 CG LEU X 2 11.927 -3.843 -7.046 1.00 0.00 C ATOM 33 CD1 LEU X 2 11.360 -4.610 -8.242 1.00 0.00 C ATOM 34 CD2 LEU X 2 12.155 -4.818 -5.884 1.00 0.00 C ATOM 0 H LEU X 2 14.241 -1.002 -7.941 1.00 0.00 H new ATOM 0 HA LEU X 2 12.944 -2.129 -5.566 1.00 0.00 H new ATOM 0 HB2 LEU X 2 13.123 -2.597 -8.350 1.00 0.00 H new ATOM 0 HB3 LEU X 2 14.002 -3.944 -7.654 1.00 0.00 H new ATOM 0 HG LEU X 2 11.223 -3.070 -6.739 1.00 0.00 H new ATOM 0 HD11 LEU X 2 10.418 -5.079 -7.960 1.00 0.00 H new ATOM 0 HD12 LEU X 2 11.189 -3.920 -9.068 1.00 0.00 H new ATOM 0 HD13 LEU X 2 12.069 -5.378 -8.551 1.00 0.00 H new ATOM 0 HD21 LEU X 2 11.209 -5.285 -5.610 1.00 0.00 H new ATOM 0 HD22 LEU X 2 12.864 -5.587 -6.189 1.00 0.00 H new ATOM 0 HD23 LEU X 2 12.554 -4.276 -5.027 1.00 0.00 H new ATOM 46 N VAL X 3 14.787 -3.063 -4.270 1.00 0.00 N ATOM 47 CA VAL X 3 15.866 -3.665 -3.428 1.00 0.00 C ATOM 48 C VAL X 3 15.216 -4.665 -2.459 1.00 0.00 C ATOM 49 O VAL X 3 14.122 -4.425 -1.987 1.00 0.00 O ATOM 50 CB VAL X 3 16.514 -2.504 -2.654 1.00 0.00 C ATOM 51 CG1 VAL X 3 17.752 -2.998 -1.902 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.934 -1.380 -3.613 1.00 0.00 C ATOM 0 H VAL X 3 13.952 -2.792 -3.751 1.00 0.00 H new ATOM 0 HA VAL X 3 16.616 -4.190 -4.019 1.00 0.00 H new ATOM 0 HB VAL X 3 15.779 -2.120 -1.947 1.00 0.00 H new ATOM 0 HG11 VAL X 3 18.202 -2.168 -1.358 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.463 -3.779 -1.199 1.00 0.00 H new ATOM 0 HG13 VAL X 3 18.474 -3.400 -2.613 1.00 0.00 H new ATOM 0 HG21 VAL X 3 17.390 -0.569 -3.045 1.00 0.00 H new ATOM 0 HG22 VAL X 3 17.653 -1.767 -4.334 1.00 0.00 H new ATOM 0 HG23 VAL X 3 16.057 -1.005 -4.141 1.00 0.00 H new ATOM 62 N PRO X 4 15.895 -5.751 -2.197 1.00 0.00 N ATOM 63 CA PRO X 4 15.354 -6.790 -1.282 1.00 0.00 C ATOM 64 C PRO X 4 15.510 -6.382 0.193 1.00 0.00 C ATOM 65 O PRO X 4 16.589 -6.046 0.643 1.00 0.00 O ATOM 66 CB PRO X 4 16.184 -8.026 -1.625 1.00 0.00 C ATOM 67 CG PRO X 4 17.467 -7.509 -2.195 1.00 0.00 C ATOM 68 CD PRO X 4 17.217 -6.118 -2.715 1.00 0.00 C ATOM 0 HA PRO X 4 14.284 -6.955 -1.408 1.00 0.00 H new ATOM 0 HB2 PRO X 4 16.366 -8.633 -0.738 1.00 0.00 H new ATOM 0 HB3 PRO X 4 15.664 -8.659 -2.344 1.00 0.00 H new ATOM 0 HG2 PRO X 4 18.245 -7.497 -1.432 1.00 0.00 H new ATOM 0 HG3 PRO X 4 17.817 -8.159 -2.997 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.983 -5.424 -2.369 1.00 0.00 H new ATOM 0 HD3 PRO X 4 17.234 -6.095 -3.805 1.00 0.00 H new ATOM 76 N GLY X 5 14.429 -6.414 0.939 1.00 0.00 N ATOM 77 CA GLY X 5 14.467 -6.042 2.385 1.00 0.00 C ATOM 78 C GLY X 5 14.099 -4.568 2.571 1.00 0.00 C ATOM 79 O GLY X 5 13.207 -4.242 3.330 1.00 0.00 O ATOM 0 H GLY X 5 13.508 -6.688 0.597 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.774 -6.669 2.946 1.00 0.00 H new ATOM 0 HA3 GLY X 5 15.463 -6.228 2.788 1.00 0.00 H new ATOM 83 N ALA X 6 14.782 -3.685 1.887 1.00 0.00 N ATOM 84 CA ALA X 6 14.490 -2.221 2.019 1.00 0.00 C ATOM 85 C ALA X 6 13.379 -1.784 1.062 1.00 0.00 C ATOM 86 O ALA X 6 12.430 -1.140 1.465 1.00 0.00 O ATOM 87 CB ALA X 6 15.806 -1.505 1.694 1.00 0.00 C ATOM 0 H ALA X 6 15.535 -3.915 1.238 1.00 0.00 H new ATOM 0 HA ALA X 6 14.136 -1.978 3.021 1.00 0.00 H new ATOM 0 HB1 ALA X 6 15.663 -0.427 1.772 1.00 0.00 H new ATOM 0 HB2 ALA X 6 16.576 -1.821 2.398 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.117 -1.757 0.680 1.00 0.00 H new ATOM 93 N ALA X 7 13.496 -2.130 -0.193 1.00 0.00 N ATOM 94 CA ALA X 7 12.455 -1.741 -1.194 1.00 0.00 C ATOM 95 C ALA X 7 11.728 -2.985 -1.735 1.00 0.00 C ATOM 96 O ALA X 7 11.560 -3.157 -2.928 1.00 0.00 O ATOM 97 CB ALA X 7 13.229 -1.006 -2.290 1.00 0.00 C ATOM 0 H ALA X 7 14.274 -2.670 -0.572 1.00 0.00 H new ATOM 0 HA ALA X 7 11.674 -1.112 -0.767 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.539 -0.684 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.726 -0.135 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.975 -1.675 -2.720 1.00 0.00 H new ATOM 103 N TYR X 8 11.289 -3.845 -0.849 1.00 0.00 N ATOM 104 CA TYR X 8 10.557 -5.087 -1.256 1.00 0.00 C ATOM 105 C TYR X 8 9.279 -5.170 -0.421 1.00 0.00 C ATOM 106 O TYR X 8 8.178 -5.173 -0.945 1.00 0.00 O ATOM 107 CB TYR X 8 11.513 -6.248 -0.959 1.00 0.00 C ATOM 108 CG TYR X 8 11.429 -7.277 -2.062 1.00 0.00 C ATOM 109 CD1 TYR X 8 12.162 -7.103 -3.243 1.00 0.00 C ATOM 110 CD2 TYR X 8 10.618 -8.409 -1.903 1.00 0.00 C ATOM 111 CE1 TYR X 8 12.083 -8.058 -4.263 1.00 0.00 C ATOM 112 CE2 TYR X 8 10.540 -9.363 -2.923 1.00 0.00 C ATOM 113 CZ TYR X 8 11.272 -9.188 -4.102 1.00 0.00 C ATOM 114 OH TYR X 8 11.194 -10.131 -5.106 1.00 0.00 O ATOM 0 H TYR X 8 11.409 -3.737 0.158 1.00 0.00 H new ATOM 0 HA TYR X 8 10.270 -5.105 -2.307 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.534 -5.877 -0.873 1.00 0.00 H new ATOM 0 HB3 TYR X 8 11.258 -6.705 -0.003 1.00 0.00 H new ATOM 0 HD1 TYR X 8 12.788 -6.232 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR X 8 10.053 -8.545 -0.993 1.00 0.00 H new ATOM 0 HE1 TYR X 8 12.647 -7.923 -5.174 1.00 0.00 H new ATOM 0 HE2 TYR X 8 9.915 -10.235 -2.800 1.00 0.00 H new ATOM 0 HH TYR X 8 10.589 -10.851 -4.832 1.00 0.00 H new ATOM 124 N ALA X 9 9.436 -5.208 0.878 1.00 0.00 N ATOM 125 CA ALA X 9 8.251 -5.259 1.790 1.00 0.00 C ATOM 126 C ALA X 9 7.529 -3.908 1.703 1.00 0.00 C ATOM 127 O ALA X 9 6.314 -3.836 1.688 1.00 0.00 O ATOM 128 CB ALA X 9 8.809 -5.496 3.197 1.00 0.00 C ATOM 0 H ALA X 9 10.340 -5.206 1.350 1.00 0.00 H new ATOM 0 HA ALA X 9 7.542 -6.045 1.529 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.987 -5.543 3.911 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.360 -6.436 3.216 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.477 -4.678 3.466 1.00 0.00 H new ATOM 134 N LEU X 10 8.298 -2.846 1.628 1.00 0.00 N ATOM 135 CA LEU X 10 7.735 -1.460 1.520 1.00 0.00 C ATOM 136 C LEU X 10 6.960 -1.328 0.202 1.00 0.00 C ATOM 137 O LEU X 10 5.857 -0.818 0.173 1.00 0.00 O ATOM 138 CB LEU X 10 8.955 -0.521 1.497 1.00 0.00 C ATOM 139 CG LEU X 10 8.759 0.683 2.430 1.00 0.00 C ATOM 140 CD1 LEU X 10 7.517 1.483 2.022 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.609 0.201 3.875 1.00 0.00 C ATOM 0 H LEU X 10 9.317 -2.883 1.637 1.00 0.00 H new ATOM 0 HA LEU X 10 7.057 -1.226 2.341 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.846 -1.073 1.797 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.125 -0.170 0.479 1.00 0.00 H new ATOM 0 HG LEU X 10 9.633 1.329 2.351 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.394 2.332 2.694 1.00 0.00 H new ATOM 0 HD12 LEU X 10 7.636 1.843 1.000 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.637 0.843 2.081 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.470 1.059 4.532 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.744 -0.458 3.951 1.00 0.00 H new ATOM 0 HD23 LEU X 10 9.506 -0.342 4.172 1.00 0.00 H new ATOM 153 N TYR X 11 7.549 -1.791 -0.881 1.00 0.00 N ATOM 154 CA TYR X 11 6.887 -1.712 -2.227 1.00 0.00 C ATOM 155 C TYR X 11 5.591 -2.541 -2.284 1.00 0.00 C ATOM 156 O TYR X 11 4.769 -2.330 -3.154 1.00 0.00 O ATOM 157 CB TYR X 11 7.921 -2.250 -3.230 1.00 0.00 C ATOM 158 CG TYR X 11 9.009 -1.227 -3.524 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.221 -0.116 -2.688 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.819 -1.402 -4.654 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.232 0.803 -2.980 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.829 -0.480 -4.946 1.00 0.00 C ATOM 163 CZ TYR X 11 11.036 0.621 -4.109 1.00 0.00 C ATOM 164 OH TYR X 11 12.035 1.526 -4.396 1.00 0.00 O ATOM 0 H TYR X 11 8.472 -2.225 -0.888 1.00 0.00 H new ATOM 0 HA TYR X 11 6.592 -0.687 -2.452 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.374 -3.158 -2.833 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.419 -2.524 -4.158 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.600 0.027 -1.816 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.663 -2.252 -5.302 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.392 1.653 -2.334 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.450 -0.618 -5.819 1.00 0.00 H new ATOM 0 HH TYR X 11 12.892 1.056 -4.468 1.00 0.00 H new ATOM 174 N GLY X 12 5.405 -3.466 -1.374 1.00 0.00 N ATOM 175 CA GLY X 12 4.166 -4.305 -1.365 1.00 0.00 C ATOM 176 C GLY X 12 3.124 -3.676 -0.430 1.00 0.00 C ATOM 177 O GLY X 12 1.945 -3.663 -0.729 1.00 0.00 O ATOM 0 H GLY X 12 6.067 -3.678 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY X 12 3.762 -4.386 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.402 -5.316 -1.035 1.00 0.00 H new ATOM 181 N VAL X 13 3.555 -3.156 0.696 1.00 0.00 N ATOM 182 CA VAL X 13 2.605 -2.521 1.669 1.00 0.00 C ATOM 183 C VAL X 13 2.196 -1.115 1.200 1.00 0.00 C ATOM 184 O VAL X 13 1.092 -0.681 1.464 1.00 0.00 O ATOM 185 CB VAL X 13 3.357 -2.470 3.011 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.504 -1.769 4.074 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.670 -3.895 3.489 1.00 0.00 C ATOM 0 H VAL X 13 4.533 -3.144 0.986 1.00 0.00 H new ATOM 0 HA VAL X 13 1.679 -3.089 1.757 1.00 0.00 H new ATOM 0 HB VAL X 13 4.284 -1.915 2.864 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.049 -1.741 5.017 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.284 -0.751 3.751 1.00 0.00 H new ATOM 0 HG13 VAL X 13 1.571 -2.316 4.210 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.202 -3.851 4.439 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.740 -4.448 3.619 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.291 -4.399 2.748 1.00 0.00 H new ATOM 197 N TRP X 14 3.070 -0.415 0.514 1.00 0.00 N ATOM 198 CA TRP X 14 2.751 0.969 0.017 1.00 0.00 C ATOM 199 C TRP X 14 1.457 0.989 -0.827 1.00 0.00 C ATOM 200 O TRP X 14 0.569 1.767 -0.528 1.00 0.00 O ATOM 201 CB TRP X 14 3.966 1.409 -0.819 1.00 0.00 C ATOM 202 CG TRP X 14 3.757 2.790 -1.363 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.960 3.148 -2.653 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.310 3.997 -0.672 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.668 4.490 -2.797 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.263 5.059 -1.607 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.946 4.271 0.659 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.869 6.346 -1.234 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.549 5.563 1.036 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.511 6.598 0.092 1.00 0.00 C ATOM 0 H TRP X 14 4.004 -0.746 0.273 1.00 0.00 H new ATOM 0 HA TRP X 14 2.571 1.650 0.849 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.865 1.386 -0.204 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.123 0.709 -1.639 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.296 2.491 -3.441 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.743 5.000 -3.677 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.972 3.482 1.396 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.841 7.140 -1.965 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.271 5.761 2.061 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.205 7.590 0.390 1.00 0.00 H new ATOM 221 N PRO X 15 1.378 0.152 -1.846 1.00 0.00 N ATOM 222 CA PRO X 15 0.162 0.113 -2.709 1.00 0.00 C ATOM 223 C PRO X 15 -1.030 -0.468 -1.937 1.00 0.00 C ATOM 224 O PRO X 15 -2.143 -0.018 -2.115 1.00 0.00 O ATOM 225 CB PRO X 15 0.574 -0.771 -3.886 1.00 0.00 C ATOM 226 CG PRO X 15 1.671 -1.629 -3.356 1.00 0.00 C ATOM 227 CD PRO X 15 2.379 -0.829 -2.296 1.00 0.00 C ATOM 0 HA PRO X 15 -0.164 1.099 -3.039 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.263 -1.373 -4.240 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.914 -0.171 -4.730 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.271 -2.553 -2.939 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.360 -1.910 -4.152 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.710 -1.464 -1.474 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.266 -0.337 -2.696 1.00 0.00 H new ATOM 235 N LEU X 16 -0.808 -1.446 -1.082 1.00 0.00 N ATOM 236 CA LEU X 16 -1.938 -2.039 -0.292 1.00 0.00 C ATOM 237 C LEU X 16 -2.481 -0.987 0.675 1.00 0.00 C ATOM 238 O LEU X 16 -3.678 -0.836 0.817 1.00 0.00 O ATOM 239 CB LEU X 16 -1.358 -3.249 0.457 1.00 0.00 C ATOM 240 CG LEU X 16 -1.784 -4.543 -0.246 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.936 -4.758 -1.502 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.589 -5.728 0.705 1.00 0.00 C ATOM 0 H LEU X 16 0.107 -1.857 -0.899 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.766 -2.355 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.271 -3.182 0.489 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.708 -3.252 1.489 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.834 -4.466 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.245 -5.679 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.074 -3.918 -2.182 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.115 -4.830 -1.223 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.892 -6.649 0.206 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.539 -5.798 0.989 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.197 -5.582 1.598 1.00 0.00 H new ATOM 254 N LEU X 17 -1.603 -0.249 1.313 1.00 0.00 N ATOM 255 CA LEU X 17 -2.042 0.826 2.259 1.00 0.00 C ATOM 256 C LEU X 17 -2.758 1.897 1.436 1.00 0.00 C ATOM 257 O LEU X 17 -3.781 2.414 1.839 1.00 0.00 O ATOM 258 CB LEU X 17 -0.769 1.375 2.915 1.00 0.00 C ATOM 259 CG LEU X 17 -1.137 2.383 4.012 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.404 2.034 5.310 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.735 3.791 3.564 1.00 0.00 C ATOM 0 H LEU X 17 -0.592 -0.347 1.218 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.724 0.471 3.032 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.188 0.557 3.341 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.141 1.855 2.164 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.212 2.345 4.187 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.671 2.754 6.083 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.691 1.033 5.632 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.672 2.066 5.140 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.996 4.509 4.342 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.340 3.823 3.386 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.263 4.045 2.645 1.00 0.00 H new ATOM 273 N LEU X 18 -2.230 2.203 0.273 1.00 0.00 N ATOM 274 CA LEU X 18 -2.875 3.215 -0.621 1.00 0.00 C ATOM 275 C LEU X 18 -4.246 2.660 -1.031 1.00 0.00 C ATOM 276 O LEU X 18 -5.225 3.382 -1.083 1.00 0.00 O ATOM 277 CB LEU X 18 -1.947 3.358 -1.838 1.00 0.00 C ATOM 278 CG LEU X 18 -1.376 4.777 -1.897 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.360 4.977 -0.769 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.681 4.987 -3.244 1.00 0.00 C ATOM 0 H LEU X 18 -1.373 1.791 -0.096 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.020 4.186 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.136 2.633 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.498 3.140 -2.753 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.188 5.495 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.042 5.989 -0.817 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.850 4.827 0.193 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.452 4.258 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.273 5.997 -3.289 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.127 4.264 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.401 4.850 -4.050 1.00 0.00 H new ATOM 292 N LEU X 19 -4.311 1.369 -1.300 1.00 0.00 N ATOM 293 CA LEU X 19 -5.601 0.718 -1.686 1.00 0.00 C ATOM 294 C LEU X 19 -6.556 0.756 -0.489 1.00 0.00 C ATOM 295 O LEU X 19 -7.745 0.926 -0.644 1.00 0.00 O ATOM 296 CB LEU X 19 -5.256 -0.735 -2.055 1.00 0.00 C ATOM 297 CG LEU X 19 -5.673 -1.046 -3.498 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.159 -0.729 -3.706 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.829 -0.215 -4.471 1.00 0.00 C ATOM 0 H LEU X 19 -3.511 0.737 -1.266 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.085 1.224 -2.521 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.185 -0.900 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.760 -1.418 -1.371 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.510 -2.107 -3.688 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.439 -0.955 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.759 -1.334 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.337 0.327 -3.505 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.128 -0.439 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.983 0.846 -4.272 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -3.775 -0.460 -4.339 1.00 0.00 H new ATOM 311 N LEU X 20 -6.020 0.606 0.698 1.00 0.00 N ATOM 312 CA LEU X 20 -6.854 0.640 1.941 1.00 0.00 C ATOM 313 C LEU X 20 -7.284 2.087 2.217 1.00 0.00 C ATOM 314 O LEU X 20 -8.417 2.335 2.581 1.00 0.00 O ATOM 315 CB LEU X 20 -5.950 0.107 3.066 1.00 0.00 C ATOM 316 CG LEU X 20 -6.573 -1.130 3.729 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.943 -0.785 4.324 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.732 -2.249 2.692 1.00 0.00 C ATOM 0 H LEU X 20 -5.024 0.459 0.861 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.759 0.039 1.856 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.970 -0.147 2.661 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.795 0.886 3.813 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.914 -1.465 4.530 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.371 -1.672 4.790 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.828 -0.002 5.073 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.606 -0.435 3.532 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.174 -3.125 3.167 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.380 -1.908 1.885 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.755 -2.511 2.287 1.00 0.00 H new ATOM 330 N LEU X 21 -6.387 3.037 2.038 1.00 0.00 N ATOM 331 CA LEU X 21 -6.727 4.478 2.274 1.00 0.00 C ATOM 332 C LEU X 21 -7.886 4.884 1.357 1.00 0.00 C ATOM 333 O LEU X 21 -8.817 5.545 1.775 1.00 0.00 O ATOM 334 CB LEU X 21 -5.455 5.270 1.937 1.00 0.00 C ATOM 335 CG LEU X 21 -5.634 6.742 2.332 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.364 7.253 3.019 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.901 7.580 1.078 1.00 0.00 C ATOM 0 H LEU X 21 -5.427 2.870 1.736 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.041 4.668 3.300 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.601 4.845 2.464 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.241 5.194 0.871 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.477 6.828 3.018 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.496 8.299 3.297 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.171 6.661 3.914 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.520 7.164 2.336 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.028 8.625 1.359 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.058 7.488 0.393 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.807 7.223 0.588 1.00 0.00 H new ATOM 349 N ALA X 22 -7.826 4.472 0.117 1.00 0.00 N ATOM 350 CA ALA X 22 -8.905 4.791 -0.866 1.00 0.00 C ATOM 351 C ALA X 22 -9.610 3.484 -1.269 1.00 0.00 C ATOM 352 O ALA X 22 -9.852 3.230 -2.437 1.00 0.00 O ATOM 353 CB ALA X 22 -8.183 5.436 -2.054 1.00 0.00 C ATOM 0 H ALA X 22 -7.059 3.917 -0.263 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.670 5.459 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.910 5.700 -2.822 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.665 6.335 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.460 4.732 -2.466 1.00 0.00 H new ATOM 359 N LEU X 23 -9.930 2.651 -0.300 1.00 0.00 N ATOM 360 CA LEU X 23 -10.608 1.348 -0.591 1.00 0.00 C ATOM 361 C LEU X 23 -12.059 1.559 -1.064 1.00 0.00 C ATOM 362 O LEU X 23 -12.730 2.474 -0.622 1.00 0.00 O ATOM 363 CB LEU X 23 -10.522 0.526 0.712 1.00 0.00 C ATOM 364 CG LEU X 23 -11.648 0.881 1.696 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.762 -0.166 1.611 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.093 0.901 3.122 1.00 0.00 C ATOM 0 H LEU X 23 -9.747 2.824 0.688 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.123 0.817 -1.410 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.571 -0.536 0.474 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.557 0.701 1.188 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.048 1.862 1.439 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -13.557 0.091 2.311 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -13.163 -0.189 0.598 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.359 -1.147 1.864 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.892 1.153 3.820 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.691 -0.081 3.370 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -10.300 1.646 3.194 1.00 0.00 H new ATOM 378 N PRO X 24 -12.487 0.693 -1.955 1.00 0.00 N ATOM 379 CA PRO X 24 -13.862 0.758 -2.515 1.00 0.00 C ATOM 380 C PRO X 24 -14.861 -0.004 -1.623 1.00 0.00 C ATOM 381 O PRO X 24 -14.578 -1.111 -1.199 1.00 0.00 O ATOM 382 CB PRO X 24 -13.702 0.091 -3.881 1.00 0.00 C ATOM 383 CG PRO X 24 -12.512 -0.814 -3.764 1.00 0.00 C ATOM 384 CD PRO X 24 -11.736 -0.427 -2.530 1.00 0.00 C ATOM 0 HA PRO X 24 -14.259 1.771 -2.580 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.596 -0.473 -4.147 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -13.551 0.835 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -12.832 -1.854 -3.700 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -11.882 -0.728 -4.650 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.666 -1.259 -1.829 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -10.716 -0.134 -2.779 1.00 0.00 H new ATOM 392 N PRO X 25 -15.998 0.609 -1.365 1.00 0.00 N ATOM 393 CA PRO X 25 -17.041 -0.034 -0.512 1.00 0.00 C ATOM 394 C PRO X 25 -17.697 -1.221 -1.235 1.00 0.00 C ATOM 395 O PRO X 25 -17.521 -1.413 -2.426 1.00 0.00 O ATOM 396 CB PRO X 25 -18.048 1.089 -0.266 1.00 0.00 C ATOM 397 CG PRO X 25 -17.874 2.019 -1.420 1.00 0.00 C ATOM 398 CD PRO X 25 -16.430 1.937 -1.830 1.00 0.00 C ATOM 0 HA PRO X 25 -16.635 -0.446 0.412 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -19.066 0.703 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.854 1.593 0.681 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.527 1.737 -2.246 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -18.139 3.038 -1.138 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.316 2.038 -2.909 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -15.840 2.731 -1.372 1.00 0.00 H new ATOM 406 N ARG X 26 -18.452 -2.014 -0.515 1.00 0.00 N ATOM 407 CA ARG X 26 -19.133 -3.199 -1.135 1.00 0.00 C ATOM 408 C ARG X 26 -20.479 -2.815 -1.780 1.00 0.00 C ATOM 409 O ARG X 26 -21.076 -3.633 -2.455 1.00 0.00 O ATOM 410 CB ARG X 26 -19.350 -4.198 0.010 1.00 0.00 C ATOM 411 CG ARG X 26 -18.028 -4.885 0.374 1.00 0.00 C ATOM 412 CD ARG X 26 -17.613 -5.852 -0.746 1.00 0.00 C ATOM 413 NE ARG X 26 -16.158 -5.605 -0.993 1.00 0.00 N ATOM 414 CZ ARG X 26 -15.743 -4.434 -1.415 1.00 0.00 C ATOM 415 NH1 ARG X 26 -16.130 -3.987 -2.584 1.00 0.00 N ATOM 416 NH2 ARG X 26 -14.946 -3.719 -0.664 1.00 0.00 N ATOM 0 H ARG X 26 -18.628 -1.892 0.482 1.00 0.00 H new ATOM 0 HA ARG X 26 -18.526 -3.619 -1.937 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -19.751 -3.681 0.882 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -20.087 -4.945 -0.285 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -17.250 -4.137 0.527 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -18.137 -5.428 1.313 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -17.788 -6.887 -0.451 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -18.197 -5.675 -1.649 1.00 0.00 H new ATOM 0 HE ARG X 26 -15.483 -6.353 -0.832 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -16.753 -4.549 -3.164 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -15.809 -3.077 -2.914 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -14.649 -4.072 0.246 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -14.621 -2.808 -0.988 1.00 0.00 H new ATOM 430 N ALA X 27 -20.953 -1.596 -1.582 1.00 0.00 N ATOM 431 CA ALA X 27 -22.255 -1.141 -2.175 1.00 0.00 C ATOM 432 C ALA X 27 -23.402 -2.078 -1.754 1.00 0.00 C ATOM 433 O ALA X 27 -23.982 -2.778 -2.566 1.00 0.00 O ATOM 434 CB ALA X 27 -22.042 -1.143 -3.696 1.00 0.00 C ATOM 0 H ALA X 27 -20.478 -0.888 -1.022 1.00 0.00 H new ATOM 0 HA ALA X 27 -22.539 -0.148 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -22.957 -0.820 -4.192 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -21.231 -0.461 -3.951 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -21.787 -2.150 -4.026 1.00 0.00 H new ATOM 440 N TYR X 28 -23.723 -2.087 -0.482 1.00 0.00 N ATOM 441 CA TYR X 28 -24.828 -2.968 0.027 1.00 0.00 C ATOM 442 C TYR X 28 -26.215 -2.410 -0.347 1.00 0.00 C ATOM 443 O TYR X 28 -27.170 -3.161 -0.446 1.00 0.00 O ATOM 444 CB TYR X 28 -24.637 -3.059 1.555 1.00 0.00 C ATOM 445 CG TYR X 28 -25.026 -1.769 2.252 1.00 0.00 C ATOM 446 CD1 TYR X 28 -26.351 -1.562 2.654 1.00 0.00 C ATOM 447 CD2 TYR X 28 -24.060 -0.785 2.501 1.00 0.00 C ATOM 448 CE1 TYR X 28 -26.711 -0.374 3.301 1.00 0.00 C ATOM 449 CE2 TYR X 28 -24.420 0.402 3.147 1.00 0.00 C ATOM 450 CZ TYR X 28 -25.746 0.609 3.548 1.00 0.00 C ATOM 451 OH TYR X 28 -26.102 1.778 4.188 1.00 0.00 O ATOM 0 H TYR X 28 -23.266 -1.519 0.231 1.00 0.00 H new ATOM 0 HA TYR X 28 -24.783 -3.957 -0.428 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -25.238 -3.879 1.948 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -23.596 -3.292 1.777 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -27.097 -2.320 2.465 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -23.037 -0.943 2.194 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -27.734 -0.216 3.610 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -23.675 1.160 3.337 1.00 0.00 H new ATOM 0 HH TYR X 28 -25.314 2.353 4.282 1.00 0.00 H new ATOM 461 N ALA X 29 -26.336 -1.115 -0.556 1.00 0.00 N ATOM 462 CA ALA X 29 -27.658 -0.517 -0.925 1.00 0.00 C ATOM 463 C ALA X 29 -27.515 0.355 -2.181 1.00 0.00 C ATOM 464 O ALA X 29 -26.641 1.209 -2.202 1.00 0.00 O ATOM 465 CB ALA X 29 -28.075 0.328 0.282 1.00 0.00 C ATOM 466 OXT ALA X 29 -28.285 0.149 -3.103 1.00 0.00 O ATOM 0 H ALA X 29 -25.569 -0.446 -0.485 1.00 0.00 H new ATOM 0 HA ALA X 29 -28.403 -1.279 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -29.038 0.798 0.082 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -28.158 -0.310 1.162 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -27.326 1.099 0.463 1.00 0.00 H new TER 472 ALA X 29