USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 245 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 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0274 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.87! K(o=-4.9!,f=-1.8) USER MOD Single : A 25 GLN : amide:sc= -2.89 K(o=-2.9,f=-6.8!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 27 ASN : amide:sc= -0.128 K(o=-0.13,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.820 -3.234 7.993 1.00 0.00 N ATOM 33 CA ASP A 3 4.903 -2.720 7.110 1.00 0.00 C ATOM 34 C ASP A 3 5.677 -3.904 6.533 1.00 0.00 C ATOM 35 O ASP A 3 6.163 -3.860 5.420 1.00 0.00 O ATOM 36 CB ASP A 3 5.848 -1.830 7.919 1.00 0.00 C ATOM 37 CG ASP A 3 5.078 -0.619 8.450 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.994 -0.366 7.952 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.586 0.035 9.346 1.00 0.00 O ATOM 0 HA ASP A 3 4.471 -2.134 6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.276 -2.394 8.748 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.679 -1.501 7.295 1.00 0.00 H new ATOM 44 N GLU A 4 5.787 -4.969 7.280 1.00 0.00 N ATOM 45 CA GLU A 4 6.516 -6.163 6.771 1.00 0.00 C ATOM 46 C GLU A 4 5.726 -6.770 5.612 1.00 0.00 C ATOM 47 O GLU A 4 6.242 -6.973 4.531 1.00 0.00 O ATOM 48 CB GLU A 4 6.652 -7.196 7.892 1.00 0.00 C ATOM 49 CG GLU A 4 7.694 -8.245 7.497 1.00 0.00 C ATOM 50 CD GLU A 4 9.087 -7.615 7.524 1.00 0.00 C ATOM 51 OE1 GLU A 4 9.262 -6.641 8.236 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.956 -8.116 6.828 1.00 0.00 O ATOM 0 H GLU A 4 5.403 -5.063 8.220 1.00 0.00 H new ATOM 0 HA GLU A 4 7.509 -5.871 6.429 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.948 -6.705 8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.691 -7.675 8.078 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.652 -9.091 8.183 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.477 -8.631 6.501 1.00 0.00 H new ATOM 59 N ASP A 5 4.471 -7.056 5.829 1.00 0.00 N ATOM 60 CA ASP A 5 3.644 -7.649 4.744 1.00 0.00 C ATOM 61 C ASP A 5 3.303 -6.564 3.720 1.00 0.00 C ATOM 62 O ASP A 5 3.443 -6.753 2.528 1.00 0.00 O ATOM 63 CB ASP A 5 2.350 -8.211 5.339 1.00 0.00 C ATOM 64 CG ASP A 5 2.687 -9.248 6.411 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.765 -9.815 6.341 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.862 -9.457 7.285 1.00 0.00 O ATOM 0 H ASP A 5 3.984 -6.904 6.712 1.00 0.00 H new ATOM 0 HA ASP A 5 4.199 -8.451 4.258 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.757 -7.405 5.772 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.745 -8.667 4.555 1.00 0.00 H new ATOM 71 N PHE A 6 2.857 -5.428 4.178 1.00 0.00 N ATOM 72 CA PHE A 6 2.517 -4.322 3.240 1.00 0.00 C ATOM 73 C PHE A 6 3.696 -4.058 2.300 1.00 0.00 C ATOM 74 O PHE A 6 3.576 -4.158 1.094 1.00 0.00 O ATOM 75 CB PHE A 6 2.218 -3.054 4.042 1.00 0.00 C ATOM 76 CG PHE A 6 1.904 -1.920 3.095 1.00 0.00 C ATOM 77 CD1 PHE A 6 2.943 -1.218 2.473 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.572 -1.569 2.843 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.650 -0.167 1.595 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.280 -0.518 1.966 1.00 0.00 C ATOM 81 CZ PHE A 6 1.319 0.184 1.342 1.00 0.00 C ATOM 0 H PHE A 6 2.713 -5.217 5.165 1.00 0.00 H new ATOM 0 HA PHE A 6 1.643 -4.604 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.376 -3.225 4.713 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.074 -2.795 4.665 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.970 -1.487 2.670 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.230 -2.109 3.325 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.452 0.373 1.113 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.747 -0.248 1.770 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.093 0.996 0.666 1.00 0.00 H new ATOM 91 N ARG A 7 4.831 -3.714 2.841 1.00 0.00 N ATOM 92 CA ARG A 7 6.012 -3.419 1.981 1.00 0.00 C ATOM 93 C ARG A 7 6.232 -4.560 0.983 1.00 0.00 C ATOM 94 O ARG A 7 6.625 -4.340 -0.146 1.00 0.00 O ATOM 95 CB ARG A 7 7.254 -3.265 2.865 1.00 0.00 C ATOM 96 CG ARG A 7 8.442 -2.825 2.008 1.00 0.00 C ATOM 97 CD ARG A 7 9.682 -2.681 2.890 1.00 0.00 C ATOM 98 NE ARG A 7 10.381 -1.408 2.555 1.00 0.00 N ATOM 99 CZ ARG A 7 10.683 -1.133 1.316 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.370 -1.969 0.365 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.300 -0.019 1.028 1.00 0.00 N ATOM 0 H ARG A 7 4.993 -3.624 3.844 1.00 0.00 H new ATOM 0 HA ARG A 7 5.835 -2.495 1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.066 -2.531 3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.480 -4.209 3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.626 -3.556 1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.219 -1.877 1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.396 -2.686 3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.351 -3.528 2.737 1.00 0.00 H new ATOM 0 HE ARG A 7 10.624 -0.750 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.888 -2.840 0.589 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.607 -1.752 -0.603 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.545 0.635 1.771 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.537 0.197 0.060 1.00 0.00 H new ATOM 115 N ALA A 8 5.991 -5.773 1.390 1.00 0.00 N ATOM 116 CA ALA A 8 6.181 -6.927 0.464 1.00 0.00 C ATOM 117 C ALA A 8 5.151 -6.877 -0.667 1.00 0.00 C ATOM 118 O ALA A 8 5.389 -7.364 -1.755 1.00 0.00 O ATOM 119 CB ALA A 8 6.002 -8.232 1.245 1.00 0.00 C ATOM 0 H ALA A 8 5.670 -6.018 2.326 1.00 0.00 H new ATOM 0 HA ALA A 8 7.182 -6.877 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.140 -9.080 0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.739 -8.280 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.000 -8.266 1.672 1.00 0.00 H new ATOM 125 N VAL A 9 3.998 -6.319 -0.417 1.00 0.00 N ATOM 126 CA VAL A 9 2.949 -6.267 -1.478 1.00 0.00 C ATOM 127 C VAL A 9 3.333 -5.287 -2.592 1.00 0.00 C ATOM 128 O VAL A 9 3.199 -5.589 -3.761 1.00 0.00 O ATOM 129 CB VAL A 9 1.621 -5.825 -0.860 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.590 -5.617 -1.969 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.121 -6.907 0.102 1.00 0.00 C ATOM 0 H VAL A 9 3.736 -5.897 0.474 1.00 0.00 H new ATOM 0 HA VAL A 9 2.854 -7.263 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 9 1.765 -4.892 -0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.357 -5.302 -1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.945 -4.849 -2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.446 -6.551 -2.512 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.175 -6.593 0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.975 -7.840 -0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.856 -7.060 0.892 1.00 0.00 H new ATOM 161 N GLY A 11 6.388 -3.385 -2.417 1.00 0.00 N ATOM 162 CA GLY A 11 7.874 -3.288 -2.485 1.00 0.00 C ATOM 163 C GLY A 11 8.326 -1.913 -1.991 1.00 0.00 C ATOM 164 O GLY A 11 9.448 -1.503 -2.211 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.327 -4.070 -1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.212 -3.446 -3.509 1.00 0.00 H new ATOM 168 N MET A 12 7.465 -1.198 -1.321 1.00 0.00 N ATOM 169 CA MET A 12 7.851 0.148 -0.814 1.00 0.00 C ATOM 170 C MET A 12 7.167 0.402 0.531 1.00 0.00 C ATOM 171 O MET A 12 6.212 -0.260 0.888 1.00 0.00 O ATOM 172 CB MET A 12 7.419 1.219 -1.818 1.00 0.00 C ATOM 173 CG MET A 12 5.935 1.043 -2.146 1.00 0.00 C ATOM 174 SD MET A 12 5.391 2.389 -3.227 1.00 0.00 S ATOM 175 CE MET A 12 5.843 1.615 -4.799 1.00 0.00 C ATOM 0 H MET A 12 6.512 -1.488 -1.103 1.00 0.00 H new ATOM 0 HA MET A 12 8.933 0.190 -0.685 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.596 2.212 -1.405 1.00 0.00 H new ATOM 0 HB3 MET A 12 8.015 1.141 -2.727 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.771 0.082 -2.634 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.347 1.039 -1.228 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.590 2.285 -5.621 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.914 1.414 -4.811 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.297 0.678 -4.914 1.00 0.00 H new ATOM 185 N THR A 13 7.650 1.353 1.282 1.00 0.00 N ATOM 186 CA THR A 13 7.033 1.644 2.608 1.00 0.00 C ATOM 187 C THR A 13 5.712 2.388 2.408 1.00 0.00 C ATOM 188 O THR A 13 5.507 3.050 1.410 1.00 0.00 O ATOM 189 CB THR A 13 7.984 2.515 3.432 1.00 0.00 C ATOM 190 OG1 THR A 13 8.531 3.528 2.599 1.00 0.00 O ATOM 191 CG2 THR A 13 9.112 1.653 3.999 1.00 0.00 C ATOM 0 H THR A 13 8.446 1.942 1.035 1.00 0.00 H new ATOM 0 HA THR A 13 6.846 0.707 3.132 1.00 0.00 H new ATOM 0 HB THR A 13 7.436 2.974 4.255 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.140 4.089 3.123 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.787 2.277 4.585 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.691 0.876 4.637 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.664 1.191 3.180 1.00 0.00 H new ATOM 199 N ARG A 14 4.815 2.290 3.351 1.00 0.00 N ATOM 200 CA ARG A 14 3.511 3.000 3.216 1.00 0.00 C ATOM 201 C ARG A 14 3.764 4.489 2.966 1.00 0.00 C ATOM 202 O ARG A 14 2.971 5.165 2.343 1.00 0.00 O ATOM 203 CB ARG A 14 2.697 2.829 4.501 1.00 0.00 C ATOM 204 CG ARG A 14 2.344 1.352 4.696 1.00 0.00 C ATOM 205 CD ARG A 14 1.337 1.217 5.844 1.00 0.00 C ATOM 206 NE ARG A 14 0.020 1.753 5.400 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.057 1.535 6.110 1.00 0.00 C ATOM 208 NH1 ARG A 14 -0.991 0.820 7.201 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.200 2.038 5.731 1.00 0.00 N ATOM 0 H ARG A 14 4.928 1.749 4.209 1.00 0.00 H new ATOM 0 HA ARG A 14 2.955 2.579 2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.268 3.192 5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.787 3.426 4.449 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.922 0.943 3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.244 0.778 4.917 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.238 0.172 6.137 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.689 1.762 6.720 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.043 2.293 4.537 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.098 0.430 7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.833 0.652 7.752 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.253 2.601 4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.040 1.869 6.284 1.00 0.00 H new ATOM 223 N SER A 15 4.865 5.007 3.442 1.00 0.00 N ATOM 224 CA SER A 15 5.147 6.457 3.240 1.00 0.00 C ATOM 225 C SER A 15 5.151 6.759 1.741 1.00 0.00 C ATOM 226 O SER A 15 4.584 7.734 1.291 1.00 0.00 O ATOM 227 CB SER A 15 6.510 6.811 3.837 1.00 0.00 C ATOM 228 OG SER A 15 6.540 6.414 5.202 1.00 0.00 O ATOM 0 H SER A 15 5.577 4.492 3.959 1.00 0.00 H new ATOM 0 HA SER A 15 4.378 7.050 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.304 6.311 3.283 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.690 7.883 3.754 1.00 0.00 H new ATOM 0 HG SER A 15 7.412 6.637 5.589 1.00 0.00 H new ATOM 234 N ALA A 16 5.779 5.920 0.964 1.00 0.00 N ATOM 235 CA ALA A 16 5.821 6.154 -0.504 1.00 0.00 C ATOM 236 C ALA A 16 4.458 5.811 -1.105 1.00 0.00 C ATOM 237 O ALA A 16 3.912 6.551 -1.898 1.00 0.00 O ATOM 238 CB ALA A 16 6.896 5.264 -1.131 1.00 0.00 C ATOM 0 H ALA A 16 6.265 5.082 1.284 1.00 0.00 H new ATOM 0 HA ALA A 16 6.057 7.199 -0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.928 5.435 -2.207 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.866 5.505 -0.697 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.661 4.218 -0.936 1.00 0.00 H new ATOM 244 N PHE A 17 3.901 4.692 -0.726 1.00 0.00 N ATOM 245 CA PHE A 17 2.573 4.297 -1.275 1.00 0.00 C ATOM 246 C PHE A 17 1.549 5.385 -0.945 1.00 0.00 C ATOM 247 O PHE A 17 0.672 5.685 -1.730 1.00 0.00 O ATOM 248 CB PHE A 17 2.132 2.972 -0.647 1.00 0.00 C ATOM 249 CG PHE A 17 1.015 2.373 -1.469 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.297 1.775 -2.703 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.302 2.413 -0.995 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.262 1.220 -3.465 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.338 1.858 -1.757 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.056 1.260 -2.990 1.00 0.00 C ATOM 0 H PHE A 17 4.308 4.035 -0.060 1.00 0.00 H new ATOM 0 HA PHE A 17 2.645 4.177 -2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.974 2.281 -0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.797 3.136 0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.313 1.742 -3.067 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.519 2.872 -0.042 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.479 0.761 -4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.354 1.892 -1.393 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.854 0.829 -3.576 1.00 0.00 H new ATOM 264 N ALA A 18 1.657 5.982 0.210 1.00 0.00 N ATOM 265 CA ALA A 18 0.692 7.052 0.588 1.00 0.00 C ATOM 266 C ALA A 18 0.731 8.163 -0.464 1.00 0.00 C ATOM 267 O ALA A 18 -0.161 8.982 -0.552 1.00 0.00 O ATOM 268 CB ALA A 18 1.080 7.630 1.951 1.00 0.00 C ATOM 0 H ALA A 18 2.372 5.775 0.908 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.313 6.634 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.374 8.413 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.058 6.839 2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.084 8.050 1.896 1.00 0.00 H new ATOM 274 N ASN A 19 1.766 8.198 -1.259 1.00 0.00 N ATOM 275 CA ASN A 19 1.875 9.256 -2.305 1.00 0.00 C ATOM 276 C ASN A 19 0.698 9.156 -3.284 1.00 0.00 C ATOM 277 O ASN A 19 0.230 10.148 -3.807 1.00 0.00 O ATOM 278 CB ASN A 19 3.186 9.071 -3.073 1.00 0.00 C ATOM 279 CG ASN A 19 4.366 9.218 -2.111 1.00 0.00 C ATOM 280 OD1 ASN A 19 5.508 9.150 -2.517 1.00 0.00 O ATOM 281 ND2 ASN A 19 4.136 9.418 -0.842 1.00 0.00 N ATOM 0 H ASN A 19 2.543 7.538 -1.229 1.00 0.00 H new ATOM 0 HA ASN A 19 1.857 10.235 -1.825 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.208 8.089 -3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.260 9.810 -3.871 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.916 9.517 -0.192 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.177 9.475 -0.500 1.00 0.00 H new ATOM 288 N LEU A 20 0.223 7.966 -3.546 1.00 0.00 N ATOM 289 CA LEU A 20 -0.922 7.803 -4.495 1.00 0.00 C ATOM 290 C LEU A 20 -2.187 8.439 -3.905 1.00 0.00 C ATOM 291 O LEU A 20 -2.348 8.503 -2.705 1.00 0.00 O ATOM 292 CB LEU A 20 -1.176 6.312 -4.725 1.00 0.00 C ATOM 293 CG LEU A 20 0.101 5.642 -5.232 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.140 4.138 -5.373 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.478 6.225 -6.596 1.00 0.00 C ATOM 0 H LEU A 20 0.578 7.098 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.677 8.292 -5.438 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.501 5.842 -3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.980 6.178 -5.449 1.00 0.00 H new ATOM 0 HG LEU A 20 0.911 5.820 -4.525 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.768 3.656 -5.734 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.411 3.720 -4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.950 3.964 -6.082 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.389 5.747 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.331 6.046 -7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.645 7.298 -6.500 1.00 0.00 H new ATOM 307 N PRO A 21 -3.082 8.899 -4.743 1.00 0.00 N ATOM 308 CA PRO A 21 -4.360 9.522 -4.289 1.00 0.00 C ATOM 309 C PRO A 21 -5.024 8.721 -3.163 1.00 0.00 C ATOM 310 O PRO A 21 -5.022 7.507 -3.164 1.00 0.00 O ATOM 311 CB PRO A 21 -5.219 9.523 -5.553 1.00 0.00 C ATOM 312 CG PRO A 21 -4.236 9.680 -6.663 1.00 0.00 C ATOM 313 CD PRO A 21 -2.992 8.894 -6.233 1.00 0.00 C ATOM 0 HA PRO A 21 -4.213 10.517 -3.869 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.785 8.597 -5.650 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.942 10.339 -5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.638 9.294 -7.599 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.997 10.731 -6.828 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.998 7.880 -6.633 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.075 9.369 -6.582 1.00 0.00 H new ATOM 321 N LEU A 22 -5.577 9.402 -2.198 1.00 0.00 N ATOM 322 CA LEU A 22 -6.225 8.707 -1.047 1.00 0.00 C ATOM 323 C LEU A 22 -7.325 7.755 -1.534 1.00 0.00 C ATOM 324 O LEU A 22 -7.500 6.676 -1.003 1.00 0.00 O ATOM 325 CB LEU A 22 -6.838 9.754 -0.116 1.00 0.00 C ATOM 326 CG LEU A 22 -5.743 10.687 0.403 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.363 11.748 1.316 1.00 0.00 C ATOM 328 CD2 LEU A 22 -4.717 9.873 1.194 1.00 0.00 C ATOM 0 H LEU A 22 -5.609 10.421 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.472 8.123 -0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.596 10.328 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.338 9.264 0.720 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.253 11.176 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.581 12.412 1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.096 12.327 0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.853 11.261 2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.935 10.535 1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.210 9.386 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.274 9.117 0.546 1.00 0.00 H new ATOM 340 N TRP A 23 -8.079 8.147 -2.522 1.00 0.00 N ATOM 341 CA TRP A 23 -9.169 7.261 -3.027 1.00 0.00 C ATOM 342 C TRP A 23 -8.583 6.097 -3.836 1.00 0.00 C ATOM 343 O TRP A 23 -9.159 5.029 -3.905 1.00 0.00 O ATOM 344 CB TRP A 23 -10.112 8.076 -3.916 1.00 0.00 C ATOM 345 CG TRP A 23 -9.413 8.434 -5.188 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.861 9.638 -5.459 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.184 7.604 -6.364 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.307 9.601 -6.725 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.481 8.369 -7.324 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.515 6.277 -6.686 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.117 7.835 -8.560 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.153 5.735 -7.930 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.455 6.513 -8.866 1.00 0.00 C ATOM 0 H TRP A 23 -7.989 9.042 -3.003 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.717 6.856 -2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -11.012 7.501 -4.133 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.429 8.980 -3.396 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.854 10.490 -4.795 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.828 10.388 -7.163 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.051 5.670 -5.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.578 8.438 -9.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.413 4.714 -8.167 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.179 6.092 -9.821 1.00 0.00 H new ATOM 364 N ARG A 24 -7.455 6.296 -4.458 1.00 0.00 N ATOM 365 CA ARG A 24 -6.850 5.206 -5.280 1.00 0.00 C ATOM 366 C ARG A 24 -6.247 4.122 -4.381 1.00 0.00 C ATOM 367 O ARG A 24 -6.481 2.945 -4.577 1.00 0.00 O ATOM 368 CB ARG A 24 -5.749 5.787 -6.167 1.00 0.00 C ATOM 369 CG ARG A 24 -5.211 4.691 -7.089 1.00 0.00 C ATOM 370 CD ARG A 24 -4.183 5.288 -8.050 1.00 0.00 C ATOM 371 NE ARG A 24 -2.834 4.734 -7.745 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.875 4.839 -8.622 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.107 5.398 -9.778 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.686 4.376 -8.348 1.00 0.00 N ATOM 0 H ARG A 24 -6.924 7.166 -4.434 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.633 4.762 -5.895 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.141 6.615 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.944 6.188 -5.551 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.754 3.897 -6.498 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.029 4.240 -7.650 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.457 5.059 -9.080 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.171 6.374 -7.957 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.661 4.273 -6.852 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.038 5.753 -9.995 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.357 5.480 -10.464 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.507 3.932 -7.447 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.064 4.458 -9.034 1.00 0.00 H new ATOM 388 N GLN A 25 -5.460 4.497 -3.411 1.00 0.00 N ATOM 389 CA GLN A 25 -4.842 3.472 -2.520 1.00 0.00 C ATOM 390 C GLN A 25 -5.914 2.490 -2.035 1.00 0.00 C ATOM 391 O GLN A 25 -5.710 1.292 -2.034 1.00 0.00 O ATOM 392 CB GLN A 25 -4.179 4.155 -1.325 1.00 0.00 C ATOM 393 CG GLN A 25 -5.131 5.211 -0.750 1.00 0.00 C ATOM 394 CD GLN A 25 -4.474 5.885 0.455 1.00 0.00 C ATOM 395 OE1 GLN A 25 -4.743 5.531 1.587 1.00 0.00 O ATOM 396 NE2 GLN A 25 -3.616 6.848 0.258 1.00 0.00 N ATOM 0 H GLN A 25 -5.218 5.464 -3.196 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.085 2.922 -3.079 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.932 3.417 -0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.243 4.622 -1.632 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.370 5.954 -1.511 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.071 4.746 -0.453 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.391 7.144 -0.692 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.170 7.305 1.054 1.00 0.00 H new ATOM 405 N GLN A 26 -7.058 2.977 -1.633 1.00 0.00 N ATOM 406 CA GLN A 26 -8.139 2.045 -1.200 1.00 0.00 C ATOM 407 C GLN A 26 -8.536 1.173 -2.392 1.00 0.00 C ATOM 408 O GLN A 26 -8.846 0.007 -2.252 1.00 0.00 O ATOM 409 CB GLN A 26 -9.358 2.839 -0.725 1.00 0.00 C ATOM 410 CG GLN A 26 -8.998 3.631 0.534 1.00 0.00 C ATOM 411 CD GLN A 26 -10.228 4.399 1.025 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.212 4.508 0.323 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.211 4.942 2.214 1.00 0.00 N ATOM 0 H GLN A 26 -7.289 3.969 -1.586 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.781 1.425 -0.379 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.691 3.517 -1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.186 2.162 -0.516 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.644 2.955 1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.185 4.325 0.320 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.384 4.851 2.805 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.024 5.457 2.551 1.00 0.00 H new ATOM 422 N ASN A 27 -8.515 1.737 -3.569 1.00 0.00 N ATOM 423 CA ASN A 27 -8.872 0.956 -4.785 1.00 0.00 C ATOM 424 C ASN A 27 -7.830 -0.147 -5.008 1.00 0.00 C ATOM 425 O ASN A 27 -8.164 -1.304 -5.167 1.00 0.00 O ATOM 426 CB ASN A 27 -8.887 1.894 -5.996 1.00 0.00 C ATOM 427 CG ASN A 27 -9.586 1.209 -7.173 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.002 0.072 -7.068 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.736 1.858 -8.296 1.00 0.00 N ATOM 0 H ASN A 27 -8.264 2.711 -3.740 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.856 0.504 -4.656 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.403 2.820 -5.744 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.867 2.162 -6.273 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.202 1.411 -9.085 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.387 2.812 -8.384 1.00 0.00 H new ATOM 436 N LEU A 28 -6.574 0.208 -5.025 1.00 0.00 N ATOM 437 CA LEU A 28 -5.509 -0.815 -5.238 1.00 0.00 C ATOM 438 C LEU A 28 -5.386 -1.718 -4.008 1.00 0.00 C ATOM 439 O LEU A 28 -5.041 -2.879 -4.115 1.00 0.00 O ATOM 440 CB LEU A 28 -4.167 -0.113 -5.463 1.00 0.00 C ATOM 441 CG LEU A 28 -4.280 0.881 -6.620 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.915 1.530 -6.860 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.720 0.144 -7.886 1.00 0.00 C ATOM 0 H LEU A 28 -6.238 1.163 -4.901 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.773 -1.418 -6.107 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.864 0.408 -4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.394 -0.850 -5.681 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.015 1.647 -6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.989 2.240 -7.684 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.597 2.053 -5.958 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.185 0.760 -7.109 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.800 0.853 -8.710 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.985 -0.621 -8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.689 -0.326 -7.716 1.00 0.00 H new ATOM 455 N ARG A 29 -5.637 -1.196 -2.839 1.00 0.00 N ATOM 456 CA ARG A 29 -5.514 -2.034 -1.612 1.00 0.00 C ATOM 457 C ARG A 29 -6.690 -3.009 -1.505 1.00 0.00 C ATOM 458 O ARG A 29 -6.509 -4.174 -1.210 1.00 0.00 O ATOM 459 CB ARG A 29 -5.475 -1.127 -0.380 1.00 0.00 C ATOM 460 CG ARG A 29 -4.100 -0.459 -0.289 1.00 0.00 C ATOM 461 CD ARG A 29 -4.067 0.489 0.911 1.00 0.00 C ATOM 462 NE ARG A 29 -5.072 1.570 0.711 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.415 2.338 1.709 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.880 2.162 2.886 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.297 3.283 1.528 1.00 0.00 N ATOM 0 H ARG A 29 -5.921 -0.229 -2.680 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.592 -2.613 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.257 -0.370 -0.446 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.670 -1.709 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.323 -1.216 -0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.891 0.092 -1.206 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.283 -0.059 1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.071 0.918 1.023 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.493 1.710 -0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.192 1.423 3.028 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.150 2.764 3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.716 3.420 0.608 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.567 3.885 2.306 1.00 0.00 H new ATOM 479 N ARG A 30 -7.893 -2.558 -1.740 1.00 0.00 N ATOM 480 CA ARG A 30 -9.052 -3.494 -1.662 1.00 0.00 C ATOM 481 C ARG A 30 -8.970 -4.487 -2.823 1.00 0.00 C ATOM 482 O ARG A 30 -9.365 -5.630 -2.703 1.00 0.00 O ATOM 483 CB ARG A 30 -10.363 -2.707 -1.739 1.00 0.00 C ATOM 484 CG ARG A 30 -10.622 -2.015 -0.400 1.00 0.00 C ATOM 485 CD ARG A 30 -11.933 -1.231 -0.473 1.00 0.00 C ATOM 486 NE ARG A 30 -11.837 -0.207 -1.551 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.914 0.376 -1.997 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.081 0.061 -1.504 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.825 1.276 -2.938 1.00 0.00 N ATOM 0 H ARG A 30 -8.122 -1.593 -1.980 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.024 -4.035 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.309 -1.968 -2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.188 -3.377 -1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.673 -2.754 0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.798 -1.343 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.764 -1.908 -0.672 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.136 -0.750 0.484 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.927 0.038 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.151 -0.642 -0.769 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.923 0.518 -1.854 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.913 1.522 -3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.667 1.733 -3.288 1.00 0.00 H new ATOM 503 N GLU A 31 -8.449 -4.064 -3.942 1.00 0.00 N ATOM 504 CA GLU A 31 -8.325 -4.989 -5.105 1.00 0.00 C ATOM 505 C GLU A 31 -7.442 -6.173 -4.707 1.00 0.00 C ATOM 506 O GLU A 31 -7.513 -7.238 -5.289 1.00 0.00 O ATOM 507 CB GLU A 31 -7.669 -4.252 -6.276 1.00 0.00 C ATOM 508 CG GLU A 31 -7.716 -5.124 -7.531 1.00 0.00 C ATOM 509 CD GLU A 31 -6.967 -4.423 -8.666 1.00 0.00 C ATOM 510 OE1 GLU A 31 -6.450 -3.343 -8.430 1.00 0.00 O ATOM 511 OE2 GLU A 31 -6.923 -4.978 -9.752 1.00 0.00 O ATOM 0 H GLU A 31 -8.104 -3.118 -4.102 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.314 -5.340 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.184 -3.309 -6.458 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.635 -4.008 -6.030 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.265 -6.096 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.751 -5.307 -7.822 1.00 0.00 H new ATOM 518 N ARG A 32 -6.597 -5.987 -3.729 1.00 0.00 N ATOM 519 CA ARG A 32 -5.685 -7.088 -3.306 1.00 0.00 C ATOM 520 C ARG A 32 -6.147 -7.686 -1.973 1.00 0.00 C ATOM 521 O ARG A 32 -5.492 -8.539 -1.410 1.00 0.00 O ATOM 522 CB ARG A 32 -4.269 -6.533 -3.153 1.00 0.00 C ATOM 523 CG ARG A 32 -3.711 -6.172 -4.529 1.00 0.00 C ATOM 524 CD ARG A 32 -2.306 -5.587 -4.374 1.00 0.00 C ATOM 525 NE ARG A 32 -1.915 -4.895 -5.633 1.00 0.00 N ATOM 526 CZ ARG A 32 -1.776 -5.577 -6.737 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.970 -6.868 -6.736 1.00 0.00 N ATOM 528 NH2 ARG A 32 -1.440 -4.970 -7.842 1.00 0.00 N ATOM 0 H ARG A 32 -6.499 -5.118 -3.204 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.700 -7.872 -4.063 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.280 -5.652 -2.511 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.628 -7.271 -2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.679 -7.057 -5.164 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.364 -5.451 -5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.282 -4.887 -3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.594 -6.380 -4.146 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.756 -3.888 -5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.230 -7.344 -5.872 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.861 -7.401 -7.599 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.286 -3.962 -7.843 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.332 -5.504 -8.704 1.00 0.00 H new ATOM 542 N GLY A 33 -7.266 -7.251 -1.457 1.00 0.00 N ATOM 543 CA GLY A 33 -7.758 -7.823 -0.169 1.00 0.00 C ATOM 544 C GLY A 33 -7.129 -7.074 1.009 1.00 0.00 C ATOM 545 O GLY A 33 -6.905 -7.635 2.063 1.00 0.00 O ATOM 0 H GLY A 33 -7.858 -6.529 -1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.844 -7.749 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.508 -8.882 -0.113 1.00 0.00 H new