USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 233 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -15! C(o=-15!,f=-26!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 26 TYR OH : rot 93:sc= 1.24 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.857 -5.977 3.853 1.00 0.00 N ATOM 2 CA PRO A 1 10.142 -7.231 3.522 1.00 0.00 C ATOM 3 C PRO A 1 8.989 -6.927 2.562 1.00 0.00 C ATOM 4 O PRO A 1 8.436 -7.812 1.941 1.00 0.00 O ATOM 5 CB PRO A 1 9.595 -7.824 4.815 1.00 0.00 C ATOM 6 CG PRO A 1 10.007 -6.872 5.895 1.00 0.00 C ATOM 7 CD PRO A 1 11.063 -5.919 5.309 1.00 0.00 C ATOM 0 H2 PRO A 1 10.318 -5.170 3.540 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.754 -5.943 3.368 1.00 0.00 H new ATOM 0 HA PRO A 1 10.820 -7.938 3.043 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.510 -7.925 4.773 1.00 0.00 H new ATOM 0 HB3 PRO A 1 10.001 -8.820 4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.146 -6.311 6.257 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.415 -7.415 6.747 1.00 0.00 H new ATOM 0 HD2 PRO A 1 10.933 -4.905 5.687 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.072 -6.233 5.578 1.00 0.00 H new ATOM 17 N PHE A 2 8.624 -5.680 2.432 1.00 0.00 N ATOM 18 CA PHE A 2 7.511 -5.323 1.507 1.00 0.00 C ATOM 19 C PHE A 2 7.897 -4.067 0.704 1.00 0.00 C ATOM 20 O PHE A 2 8.317 -3.074 1.264 1.00 0.00 O ATOM 21 CB PHE A 2 6.229 -5.071 2.316 1.00 0.00 C ATOM 22 CG PHE A 2 6.226 -3.677 2.902 1.00 0.00 C ATOM 23 CD1 PHE A 2 7.372 -3.160 3.518 1.00 0.00 C ATOM 24 CD2 PHE A 2 5.062 -2.903 2.833 1.00 0.00 C ATOM 25 CE1 PHE A 2 7.354 -1.871 4.063 1.00 0.00 C ATOM 26 CE2 PHE A 2 5.043 -1.614 3.379 1.00 0.00 C ATOM 27 CZ PHE A 2 6.190 -1.098 3.994 1.00 0.00 C ATOM 0 H PHE A 2 9.048 -4.894 2.926 1.00 0.00 H new ATOM 0 HA PHE A 2 7.330 -6.144 0.813 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.358 -5.202 1.674 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.149 -5.806 3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.271 -3.756 3.573 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.177 -3.301 2.358 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.239 -1.473 4.537 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.144 -1.018 3.326 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.176 -0.104 4.415 1.00 0.00 H new ATOM 37 N PRO A 3 7.776 -4.116 -0.604 1.00 0.00 N ATOM 38 CA PRO A 3 8.139 -2.969 -1.483 1.00 0.00 C ATOM 39 C PRO A 3 7.385 -1.671 -1.160 1.00 0.00 C ATOM 40 O PRO A 3 7.970 -0.605 -1.148 1.00 0.00 O ATOM 41 CB PRO A 3 7.810 -3.427 -2.907 1.00 0.00 C ATOM 42 CG PRO A 3 7.280 -4.821 -2.832 1.00 0.00 C ATOM 43 CD PRO A 3 7.283 -5.267 -1.371 1.00 0.00 C ATOM 0 HA PRO A 3 9.191 -2.721 -1.340 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.074 -2.763 -3.360 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.701 -3.391 -3.534 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.269 -4.864 -3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.894 -5.492 -3.433 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.282 -5.553 -1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.925 -6.136 -1.229 1.00 0.00 H new ATOM 51 N PRO A 4 6.102 -1.743 -0.919 1.00 0.00 N ATOM 52 CA PRO A 4 5.295 -0.532 -0.618 1.00 0.00 C ATOM 53 C PRO A 4 5.795 0.207 0.627 1.00 0.00 C ATOM 54 O PRO A 4 6.177 -0.395 1.608 1.00 0.00 O ATOM 55 CB PRO A 4 3.863 -1.038 -0.408 1.00 0.00 C ATOM 56 CG PRO A 4 3.871 -2.522 -0.604 1.00 0.00 C ATOM 57 CD PRO A 4 5.302 -2.973 -0.901 1.00 0.00 C ATOM 0 HA PRO A 4 5.365 0.190 -1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.511 -0.786 0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.182 -0.563 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.495 -3.022 0.288 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.210 -2.798 -1.426 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.662 -3.665 -0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.360 -3.493 -1.857 1.00 0.00 H new ATOM 65 N THR A 5 5.787 1.511 0.590 1.00 0.00 N ATOM 66 CA THR A 5 6.249 2.300 1.768 1.00 0.00 C ATOM 67 C THR A 5 5.089 3.163 2.256 1.00 0.00 C ATOM 68 O THR A 5 4.135 3.389 1.536 1.00 0.00 O ATOM 69 CB THR A 5 7.422 3.196 1.365 1.00 0.00 C ATOM 70 OG1 THR A 5 7.487 3.280 -0.053 1.00 0.00 O ATOM 71 CG2 THR A 5 8.724 2.605 1.901 1.00 0.00 C ATOM 0 H THR A 5 5.479 2.067 -0.208 1.00 0.00 H new ATOM 0 HA THR A 5 6.577 1.628 2.561 1.00 0.00 H new ATOM 0 HB THR A 5 7.278 4.193 1.783 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.237 3.855 -0.313 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.559 3.244 1.613 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.674 2.540 2.988 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.870 1.608 1.485 1.00 0.00 H new ATOM 79 N PRO A 6 5.154 3.630 3.472 1.00 0.00 N ATOM 80 CA PRO A 6 4.071 4.461 4.043 1.00 0.00 C ATOM 81 C PRO A 6 3.774 5.694 3.168 1.00 0.00 C ATOM 82 O PRO A 6 4.657 6.202 2.506 1.00 0.00 O ATOM 83 CB PRO A 6 4.584 4.906 5.419 1.00 0.00 C ATOM 84 CG PRO A 6 5.952 4.325 5.600 1.00 0.00 C ATOM 85 CD PRO A 6 6.249 3.404 4.415 1.00 0.00 C ATOM 0 HA PRO A 6 3.140 3.898 4.104 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.618 5.994 5.482 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.914 4.562 6.207 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.696 5.119 5.658 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.006 3.768 6.535 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.213 3.641 3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.291 2.361 4.728 1.00 0.00 H new ATOM 93 N PRO A 7 2.552 6.193 3.168 1.00 0.00 N ATOM 94 CA PRO A 7 2.191 7.394 2.362 1.00 0.00 C ATOM 95 C PRO A 7 2.634 8.701 3.034 1.00 0.00 C ATOM 96 O PRO A 7 3.493 9.407 2.547 1.00 0.00 O ATOM 97 CB PRO A 7 0.660 7.364 2.282 1.00 0.00 C ATOM 98 CG PRO A 7 0.206 6.164 3.052 1.00 0.00 C ATOM 99 CD PRO A 7 1.384 5.687 3.899 1.00 0.00 C ATOM 0 HA PRO A 7 2.682 7.366 1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.234 8.275 2.701 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.329 7.305 1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.645 6.415 3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.123 5.376 2.374 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.339 6.087 4.912 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.403 4.601 3.986 1.00 0.00 H new ATOM 107 N GLY A 8 2.033 9.023 4.148 1.00 0.00 N ATOM 108 CA GLY A 8 2.383 10.281 4.867 1.00 0.00 C ATOM 109 C GLY A 8 1.115 10.842 5.514 1.00 0.00 C ATOM 110 O GLY A 8 0.026 10.669 5.004 1.00 0.00 O ATOM 0 H GLY A 8 1.307 8.462 4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.140 10.085 5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.807 11.007 4.174 1.00 0.00 H new ATOM 114 N GLU A 9 1.236 11.497 6.636 1.00 0.00 N ATOM 115 CA GLU A 9 0.020 12.046 7.304 1.00 0.00 C ATOM 116 C GLU A 9 -0.713 12.996 6.356 1.00 0.00 C ATOM 117 O GLU A 9 -1.920 12.950 6.226 1.00 0.00 O ATOM 118 CB GLU A 9 0.434 12.808 8.564 1.00 0.00 C ATOM 119 CG GLU A 9 -0.817 13.271 9.312 1.00 0.00 C ATOM 120 CD GLU A 9 -0.403 14.105 10.526 1.00 0.00 C ATOM 121 OE1 GLU A 9 0.787 14.313 10.699 1.00 0.00 O ATOM 122 OE2 GLU A 9 -1.282 14.520 11.263 1.00 0.00 O ATOM 0 H GLU A 9 2.117 11.675 7.117 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.644 11.224 7.571 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.039 12.169 9.206 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.050 13.667 8.297 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.452 13.861 8.651 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.403 12.409 9.632 1.00 0.00 H new ATOM 129 N GLU A 10 0.006 13.854 5.690 1.00 0.00 N ATOM 130 CA GLU A 10 -0.651 14.804 4.747 1.00 0.00 C ATOM 131 C GLU A 10 -1.132 14.046 3.509 1.00 0.00 C ATOM 132 O GLU A 10 -2.090 14.429 2.867 1.00 0.00 O ATOM 133 CB GLU A 10 0.344 15.890 4.328 1.00 0.00 C ATOM 134 CG GLU A 10 -0.379 16.937 3.476 1.00 0.00 C ATOM 135 CD GLU A 10 0.624 17.980 2.979 1.00 0.00 C ATOM 136 OE1 GLU A 10 1.790 17.858 3.311 1.00 0.00 O ATOM 137 OE2 GLU A 10 0.207 18.883 2.272 1.00 0.00 O ATOM 0 H GLU A 10 1.020 13.940 5.757 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.503 15.269 5.242 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.780 16.360 5.210 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.165 15.449 3.763 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.868 16.456 2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.160 17.420 4.062 1.00 0.00 H new ATOM 144 N ALA A 11 -0.465 12.981 3.160 1.00 0.00 N ATOM 145 CA ALA A 11 -0.871 12.204 1.954 1.00 0.00 C ATOM 146 C ALA A 11 -2.391 11.969 1.967 1.00 0.00 C ATOM 147 O ALA A 11 -2.926 11.430 2.917 1.00 0.00 O ATOM 148 CB ALA A 11 -0.153 10.853 1.965 1.00 0.00 C ATOM 0 H ALA A 11 0.346 12.614 3.659 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.603 12.763 1.058 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.445 10.279 1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.925 11.014 1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.427 10.303 2.865 1.00 0.00 H new ATOM 154 N PRO A 12 -3.084 12.357 0.919 1.00 0.00 N ATOM 155 CA PRO A 12 -4.558 12.162 0.832 1.00 0.00 C ATOM 156 C PRO A 12 -4.936 10.678 0.871 1.00 0.00 C ATOM 157 O PRO A 12 -4.147 9.817 0.535 1.00 0.00 O ATOM 158 CB PRO A 12 -4.979 12.776 -0.514 1.00 0.00 C ATOM 159 CG PRO A 12 -3.737 13.313 -1.171 1.00 0.00 C ATOM 160 CD PRO A 12 -2.534 13.016 -0.273 1.00 0.00 C ATOM 0 HA PRO A 12 -5.060 12.631 1.678 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.454 12.026 -1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.708 13.572 -0.362 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.599 12.853 -2.150 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.830 14.387 -1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.816 12.372 -0.780 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.008 13.933 -0.007 1.00 0.00 H new ATOM 168 N VAL A 13 -6.135 10.373 1.280 1.00 0.00 N ATOM 169 CA VAL A 13 -6.561 8.949 1.341 1.00 0.00 C ATOM 170 C VAL A 13 -6.389 8.295 -0.032 1.00 0.00 C ATOM 171 O VAL A 13 -6.339 7.086 -0.149 1.00 0.00 O ATOM 172 CB VAL A 13 -8.029 8.870 1.760 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.918 9.344 0.609 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.378 7.421 2.105 1.00 0.00 C ATOM 0 H VAL A 13 -6.839 11.050 1.575 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.944 8.424 2.070 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.193 9.506 2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.964 9.287 0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.669 10.375 0.357 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.756 8.709 -0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.424 7.360 2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.213 6.789 1.232 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.746 7.080 2.925 1.00 0.00 H new ATOM 184 N GLU A 14 -6.299 9.075 -1.074 1.00 0.00 N ATOM 185 CA GLU A 14 -6.130 8.481 -2.425 1.00 0.00 C ATOM 186 C GLU A 14 -4.786 7.769 -2.476 1.00 0.00 C ATOM 187 O GLU A 14 -4.659 6.679 -3.005 1.00 0.00 O ATOM 188 CB GLU A 14 -6.152 9.591 -3.476 1.00 0.00 C ATOM 189 CG GLU A 14 -7.523 10.268 -3.481 1.00 0.00 C ATOM 190 CD GLU A 14 -7.559 11.332 -4.579 1.00 0.00 C ATOM 191 OE1 GLU A 14 -6.519 11.582 -5.168 1.00 0.00 O ATOM 192 OE2 GLU A 14 -8.623 11.878 -4.815 1.00 0.00 O ATOM 0 H GLU A 14 -6.335 10.094 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.938 7.777 -2.627 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.374 10.324 -3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.936 9.177 -4.461 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.306 9.528 -3.650 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.719 10.724 -2.511 1.00 0.00 H new ATOM 199 N ASP A 15 -3.777 8.379 -1.921 1.00 0.00 N ATOM 200 CA ASP A 15 -2.439 7.743 -1.930 1.00 0.00 C ATOM 201 C ASP A 15 -2.475 6.490 -1.055 1.00 0.00 C ATOM 202 O ASP A 15 -1.923 5.464 -1.397 1.00 0.00 O ATOM 203 CB ASP A 15 -1.396 8.727 -1.394 1.00 0.00 C ATOM 204 CG ASP A 15 -1.268 9.905 -2.362 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.809 9.812 -3.451 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.628 10.878 -1.999 1.00 0.00 O ATOM 0 H ASP A 15 -3.825 9.289 -1.463 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.170 7.466 -2.949 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.689 9.083 -0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.433 8.228 -1.280 1.00 0.00 H new ATOM 211 N LEU A 16 -3.131 6.566 0.069 1.00 0.00 N ATOM 212 CA LEU A 16 -3.212 5.378 0.962 1.00 0.00 C ATOM 213 C LEU A 16 -3.917 4.243 0.221 1.00 0.00 C ATOM 214 O LEU A 16 -3.555 3.089 0.339 1.00 0.00 O ATOM 215 CB LEU A 16 -4.008 5.741 2.220 1.00 0.00 C ATOM 216 CG LEU A 16 -4.004 4.557 3.190 1.00 0.00 C ATOM 217 CD1 LEU A 16 -3.427 4.997 4.537 1.00 0.00 C ATOM 218 CD2 LEU A 16 -5.437 4.058 3.391 1.00 0.00 C ATOM 0 H LEU A 16 -3.614 7.398 0.407 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.209 5.062 1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.571 6.618 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.032 6.001 1.952 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.391 3.755 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.425 4.152 5.226 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.406 5.353 4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.038 5.800 4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.435 3.215 4.082 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.048 4.862 3.801 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.850 3.741 2.433 1.00 0.00 H new ATOM 230 N ILE A 17 -4.923 4.566 -0.547 1.00 0.00 N ATOM 231 CA ILE A 17 -5.658 3.513 -1.302 1.00 0.00 C ATOM 232 C ILE A 17 -4.698 2.746 -2.207 1.00 0.00 C ATOM 233 O ILE A 17 -4.623 1.535 -2.160 1.00 0.00 O ATOM 234 CB ILE A 17 -6.735 4.161 -2.165 1.00 0.00 C ATOM 235 CG1 ILE A 17 -7.905 4.605 -1.282 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.216 3.147 -3.203 1.00 0.00 C ATOM 237 CD1 ILE A 17 -8.848 5.500 -2.090 1.00 0.00 C ATOM 0 H ILE A 17 -5.267 5.516 -0.684 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.113 2.825 -0.589 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.327 5.035 -2.673 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.444 3.734 -0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.532 5.145 -0.411 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.987 3.601 -3.825 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.378 2.841 -3.829 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.627 2.274 -2.696 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.680 5.815 -1.460 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.305 6.378 -2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.231 4.945 -2.946 1.00 0.00 H new ATOM 249 N ARG A 18 -3.963 3.435 -3.036 1.00 0.00 N ATOM 250 CA ARG A 18 -3.018 2.726 -3.937 1.00 0.00 C ATOM 251 C ARG A 18 -2.089 1.863 -3.084 1.00 0.00 C ATOM 252 O ARG A 18 -1.768 0.743 -3.430 1.00 0.00 O ATOM 253 CB ARG A 18 -2.200 3.748 -4.729 1.00 0.00 C ATOM 254 CG ARG A 18 -1.378 3.028 -5.802 1.00 0.00 C ATOM 255 CD ARG A 18 0.109 3.184 -5.491 1.00 0.00 C ATOM 256 NE ARG A 18 0.327 2.968 -4.035 1.00 0.00 N ATOM 257 CZ ARG A 18 1.511 3.161 -3.518 1.00 0.00 C ATOM 258 NH1 ARG A 18 2.512 3.487 -4.289 1.00 0.00 N ATOM 259 NH2 ARG A 18 1.694 3.029 -2.234 1.00 0.00 N ATOM 0 H ARG A 18 -3.977 4.451 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.567 2.097 -4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.863 4.478 -5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.539 4.298 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.646 1.972 -5.833 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.601 3.442 -6.785 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.691 2.466 -6.069 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.451 4.178 -5.779 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.447 2.670 -3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.369 3.591 -5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.437 3.638 -3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.912 2.775 -1.631 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.619 3.180 -1.833 1.00 0.00 H new ATOM 273 N PHE A 19 -1.671 2.374 -1.957 1.00 0.00 N ATOM 274 CA PHE A 19 -0.782 1.586 -1.061 1.00 0.00 C ATOM 275 C PHE A 19 -1.521 0.335 -0.595 1.00 0.00 C ATOM 276 O PHE A 19 -0.971 -0.748 -0.553 1.00 0.00 O ATOM 277 CB PHE A 19 -0.415 2.435 0.159 1.00 0.00 C ATOM 278 CG PHE A 19 0.282 1.571 1.183 1.00 0.00 C ATOM 279 CD1 PHE A 19 -0.474 0.741 2.021 1.00 0.00 C ATOM 280 CD2 PHE A 19 1.678 1.598 1.299 1.00 0.00 C ATOM 281 CE1 PHE A 19 0.164 -0.059 2.975 1.00 0.00 C ATOM 282 CE2 PHE A 19 2.315 0.795 2.255 1.00 0.00 C ATOM 283 CZ PHE A 19 1.557 -0.034 3.091 1.00 0.00 C ATOM 0 H PHE A 19 -1.909 3.307 -1.619 1.00 0.00 H new ATOM 0 HA PHE A 19 0.123 1.302 -1.598 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.234 3.258 -0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.313 2.877 0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.550 0.719 1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.262 2.236 0.653 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.420 -0.696 3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.391 0.816 2.347 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.049 -0.654 3.826 1.00 0.00 H new ATOM 293 N TYR A 20 -2.767 0.480 -0.240 1.00 0.00 N ATOM 294 CA TYR A 20 -3.549 -0.693 0.230 1.00 0.00 C ATOM 295 C TYR A 20 -3.569 -1.764 -0.860 1.00 0.00 C ATOM 296 O TYR A 20 -3.404 -2.938 -0.590 1.00 0.00 O ATOM 297 CB TYR A 20 -4.981 -0.250 0.539 1.00 0.00 C ATOM 298 CG TYR A 20 -5.732 -1.387 1.183 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.674 -1.563 2.570 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.486 -2.266 0.396 1.00 0.00 C ATOM 301 CE1 TYR A 20 -6.369 -2.618 3.172 1.00 0.00 C ATOM 302 CE2 TYR A 20 -7.181 -3.321 0.998 1.00 0.00 C ATOM 303 CZ TYR A 20 -7.123 -3.497 2.386 1.00 0.00 C ATOM 304 OH TYR A 20 -7.808 -4.537 2.978 1.00 0.00 O ATOM 0 H TYR A 20 -3.277 1.363 -0.256 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.090 -1.104 1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.970 0.615 1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.483 0.058 -0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.093 -0.884 3.176 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.531 -2.130 -0.674 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.324 -2.754 4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.762 -4.000 0.392 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.281 -5.051 2.290 1.00 0.00 H new ATOM 314 N ASN A 21 -3.775 -1.376 -2.091 1.00 0.00 N ATOM 315 CA ASN A 21 -3.811 -2.377 -3.185 1.00 0.00 C ATOM 316 C ASN A 21 -2.412 -2.961 -3.406 1.00 0.00 C ATOM 317 O ASN A 21 -2.264 -4.112 -3.764 1.00 0.00 O ATOM 318 CB ASN A 21 -4.330 -1.717 -4.469 1.00 0.00 C ATOM 319 CG ASN A 21 -3.274 -0.784 -5.075 1.00 0.00 C ATOM 320 OD1 ASN A 21 -2.096 -0.939 -4.844 1.00 0.00 O ATOM 321 ND2 ASN A 21 -3.656 0.187 -5.859 1.00 0.00 N ATOM 0 H ASN A 21 -3.919 -0.409 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.484 -3.190 -2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.600 -2.486 -5.193 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.237 -1.152 -4.251 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.963 0.810 -6.273 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.647 0.322 -6.057 1.00 0.00 H new ATOM 328 N ASP A 22 -1.387 -2.181 -3.201 1.00 0.00 N ATOM 329 CA ASP A 22 -0.007 -2.703 -3.407 1.00 0.00 C ATOM 330 C ASP A 22 0.269 -3.832 -2.412 1.00 0.00 C ATOM 331 O ASP A 22 0.808 -4.863 -2.762 1.00 0.00 O ATOM 332 CB ASP A 22 1.000 -1.573 -3.189 1.00 0.00 C ATOM 333 CG ASP A 22 0.828 -0.518 -4.283 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.135 -0.802 -5.247 1.00 0.00 O ATOM 335 OD2 ASP A 22 1.390 0.555 -4.139 1.00 0.00 O ATOM 0 H ASP A 22 -1.445 -1.208 -2.901 1.00 0.00 H new ATOM 0 HA ASP A 22 0.088 -3.086 -4.423 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.850 -1.122 -2.208 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.016 -1.968 -3.207 1.00 0.00 H new ATOM 340 N LEU A 23 -0.100 -3.646 -1.175 1.00 0.00 N ATOM 341 CA LEU A 23 0.138 -4.706 -0.157 1.00 0.00 C ATOM 342 C LEU A 23 -0.708 -5.934 -0.492 1.00 0.00 C ATOM 343 O LEU A 23 -0.266 -7.060 -0.363 1.00 0.00 O ATOM 344 CB LEU A 23 -0.259 -4.180 1.223 1.00 0.00 C ATOM 345 CG LEU A 23 0.137 -5.197 2.292 1.00 0.00 C ATOM 346 CD1 LEU A 23 1.600 -4.981 2.682 1.00 0.00 C ATOM 347 CD2 LEU A 23 -0.753 -5.015 3.523 1.00 0.00 C ATOM 0 H LEU A 23 -0.557 -2.804 -0.825 1.00 0.00 H new ATOM 0 HA LEU A 23 1.193 -4.980 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.232 -3.226 1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.333 -3.999 1.259 1.00 0.00 H new ATOM 0 HG LEU A 23 0.011 -6.206 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.884 -5.706 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.233 -5.111 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.727 -3.972 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.471 -5.740 4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.627 -4.006 3.917 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.796 -5.168 3.244 1.00 0.00 H new ATOM 359 N GLN A 24 -1.925 -5.728 -0.920 1.00 0.00 N ATOM 360 CA GLN A 24 -2.801 -6.886 -1.261 1.00 0.00 C ATOM 361 C GLN A 24 -2.151 -7.695 -2.381 1.00 0.00 C ATOM 362 O GLN A 24 -2.044 -8.903 -2.307 1.00 0.00 O ATOM 363 CB GLN A 24 -4.163 -6.366 -1.727 1.00 0.00 C ATOM 364 CG GLN A 24 -5.147 -7.531 -1.854 1.00 0.00 C ATOM 365 CD GLN A 24 -6.507 -6.998 -2.305 1.00 0.00 C ATOM 366 OE1 GLN A 24 -7.156 -6.268 -1.582 1.00 0.00 O ATOM 367 NE2 GLN A 24 -6.968 -7.330 -3.479 1.00 0.00 N ATOM 0 H GLN A 24 -2.350 -4.809 -1.048 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.934 -7.521 -0.385 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.544 -5.632 -1.017 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.060 -5.859 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.773 -8.261 -2.572 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.244 -8.046 -0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.424 -7.943 -4.086 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.873 -6.977 -3.790 1.00 0.00 H new ATOM 376 N GLN A 25 -1.700 -7.039 -3.413 1.00 0.00 N ATOM 377 CA GLN A 25 -1.042 -7.772 -4.527 1.00 0.00 C ATOM 378 C GLN A 25 0.262 -8.385 -4.013 1.00 0.00 C ATOM 379 O GLN A 25 0.677 -9.443 -4.440 1.00 0.00 O ATOM 380 CB GLN A 25 -0.744 -6.803 -5.675 1.00 0.00 C ATOM 381 CG GLN A 25 -2.059 -6.279 -6.264 1.00 0.00 C ATOM 382 CD GLN A 25 -1.756 -5.282 -7.385 1.00 0.00 C ATOM 383 OE1 GLN A 25 -0.693 -4.695 -7.420 1.00 0.00 O ATOM 384 NE2 GLN A 25 -2.649 -5.070 -8.313 1.00 0.00 N ATOM 0 H GLN A 25 -1.759 -6.028 -3.532 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.700 -8.561 -4.892 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.139 -5.971 -5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.164 -7.307 -6.448 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.652 -7.108 -6.651 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.652 -5.798 -5.486 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.542 -5.563 -8.284 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.454 -4.412 -9.067 1.00 0.00 H new ATOM 393 N TYR A 26 0.913 -7.716 -3.098 1.00 0.00 N ATOM 394 CA TYR A 26 2.199 -8.239 -2.549 1.00 0.00 C ATOM 395 C TYR A 26 1.963 -9.553 -1.799 1.00 0.00 C ATOM 396 O TYR A 26 2.574 -10.562 -2.088 1.00 0.00 O ATOM 397 CB TYR A 26 2.778 -7.200 -1.582 1.00 0.00 C ATOM 398 CG TYR A 26 3.790 -7.846 -0.663 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.542 -8.933 -1.106 1.00 0.00 C ATOM 400 CD2 TYR A 26 3.972 -7.354 0.637 1.00 0.00 C ATOM 401 CE1 TYR A 26 5.478 -9.533 -0.257 1.00 0.00 C ATOM 402 CE2 TYR A 26 4.907 -7.953 1.488 1.00 0.00 C ATOM 403 CZ TYR A 26 5.661 -9.044 1.041 1.00 0.00 C ATOM 404 OH TYR A 26 6.586 -9.635 1.880 1.00 0.00 O ATOM 0 H TYR A 26 0.608 -6.825 -2.705 1.00 0.00 H new ATOM 0 HA TYR A 26 2.893 -8.424 -3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.249 -6.393 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.976 -6.753 -0.994 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.402 -9.313 -2.107 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.390 -6.512 0.982 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.060 -10.374 -0.604 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.047 -7.574 2.489 1.00 0.00 H new ATOM 0 HH TYR A 26 7.443 -9.165 1.805 1.00 0.00 H new ATOM 414 N LEU A 27 1.089 -9.549 -0.832 1.00 0.00 N ATOM 415 CA LEU A 27 0.824 -10.795 -0.062 1.00 0.00 C ATOM 416 C LEU A 27 -0.059 -11.747 -0.875 1.00 0.00 C ATOM 417 O LEU A 27 0.120 -12.947 -0.844 1.00 0.00 O ATOM 418 CB LEU A 27 0.126 -10.436 1.249 1.00 0.00 C ATOM 419 CG LEU A 27 1.076 -9.605 2.112 1.00 0.00 C ATOM 420 CD1 LEU A 27 0.335 -9.097 3.352 1.00 0.00 C ATOM 421 CD2 LEU A 27 2.255 -10.478 2.548 1.00 0.00 C ATOM 0 H LEU A 27 0.546 -8.736 -0.542 1.00 0.00 H new ATOM 0 HA LEU A 27 1.770 -11.294 0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.787 -9.875 1.047 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.167 -11.342 1.779 1.00 0.00 H new ATOM 0 HG LEU A 27 1.440 -8.755 1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.015 -8.505 3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.508 -8.478 3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.030 -9.945 3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.935 -9.890 3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.886 -11.326 3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.785 -10.841 1.667 1.00 0.00 H new ATOM 433 N ASN A 28 -1.023 -11.226 -1.585 1.00 0.00 N ATOM 434 CA ASN A 28 -1.925 -12.110 -2.380 1.00 0.00 C ATOM 435 C ASN A 28 -1.132 -12.882 -3.440 1.00 0.00 C ATOM 436 O ASN A 28 -1.340 -14.063 -3.639 1.00 0.00 O ATOM 437 CB ASN A 28 -2.995 -11.258 -3.064 1.00 0.00 C ATOM 438 CG ASN A 28 -4.072 -12.170 -3.655 1.00 0.00 C ATOM 439 OD1 ASN A 28 -4.909 -12.684 -2.942 1.00 0.00 O ATOM 440 ND2 ASN A 28 -4.081 -12.396 -4.939 1.00 0.00 N ATOM 0 H ASN A 28 -1.225 -10.228 -1.649 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.394 -12.827 -1.707 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.440 -10.569 -2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.545 -10.652 -3.850 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.792 -13.005 -5.345 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.377 -11.964 -5.538 1.00 0.00 H new ATOM 447 N VAL A 29 -0.224 -12.236 -4.122 1.00 0.00 N ATOM 448 CA VAL A 29 0.569 -12.948 -5.160 1.00 0.00 C ATOM 449 C VAL A 29 1.549 -13.893 -4.469 1.00 0.00 C ATOM 450 O VAL A 29 1.890 -14.940 -4.985 1.00 0.00 O ATOM 451 CB VAL A 29 1.334 -11.930 -6.001 1.00 0.00 C ATOM 452 CG1 VAL A 29 0.358 -10.894 -6.563 1.00 0.00 C ATOM 453 CG2 VAL A 29 2.376 -11.233 -5.130 1.00 0.00 C ATOM 0 H VAL A 29 0.001 -11.248 -4.004 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.093 -13.520 -5.810 1.00 0.00 H new ATOM 0 HB VAL A 29 1.833 -12.440 -6.825 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.905 -10.167 -7.164 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.385 -11.394 -7.185 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.143 -10.382 -5.741 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.923 -10.505 -5.729 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.878 -10.723 -4.305 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.071 -11.972 -4.733 1.00 0.00 H new ATOM 463 N VAL A 30 1.994 -13.533 -3.296 1.00 0.00 N ATOM 464 CA VAL A 30 2.941 -14.409 -2.554 1.00 0.00 C ATOM 465 C VAL A 30 4.173 -14.681 -3.419 1.00 0.00 C ATOM 466 O VAL A 30 4.051 -14.599 -4.629 1.00 0.00 O ATOM 467 CB VAL A 30 2.239 -15.726 -2.225 1.00 0.00 C ATOM 468 CG1 VAL A 30 3.247 -16.721 -1.643 1.00 0.00 C ATOM 469 CG2 VAL A 30 1.131 -15.467 -1.203 1.00 0.00 C ATOM 470 OXT VAL A 30 5.217 -14.963 -2.855 1.00 0.00 O ATOM 0 H VAL A 30 1.741 -12.667 -2.819 1.00 0.00 H new ATOM 0 HA VAL A 30 3.256 -13.919 -1.633 1.00 0.00 H new ATOM 0 HB VAL A 30 1.809 -16.143 -3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.741 -17.658 -1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.037 -16.906 -2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.682 -16.308 -0.733 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.628 -16.405 -0.966 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.564 -15.048 -0.295 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.410 -14.763 -1.619 1.00 0.00 H new TER 480 VAL A 30