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=-0.00511 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -7.96! C(o=-8!,f=-8.5!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 25 GLN : amide:sc=-0.00393 X(o=-0.0039,f=-0.28) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -4.07! K(o=-4.1!,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 8.276 -6.624 -5.241 1.00 0.00 N ATOM 2 CA PRO A 1 8.252 -7.506 -4.051 1.00 0.00 C ATOM 3 C PRO A 1 8.471 -6.672 -2.785 1.00 0.00 C ATOM 4 O PRO A 1 7.924 -6.959 -1.738 1.00 0.00 O ATOM 5 CB PRO A 1 9.371 -8.532 -4.197 1.00 0.00 C ATOM 6 CG PRO A 1 10.029 -8.212 -5.505 1.00 0.00 C ATOM 7 CD PRO A 1 9.562 -6.810 -5.930 1.00 0.00 C ATOM 0 H2 PRO A 1 8.160 -5.650 -4.963 1.00 0.00 H new ATOM 0 H3 PRO A 1 7.502 -6.850 -5.866 1.00 0.00 H new ATOM 0 HA PRO A 1 7.289 -8.010 -3.973 1.00 0.00 H new ATOM 0 HB2 PRO A 1 10.080 -8.462 -3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 1 8.977 -9.548 -4.193 1.00 0.00 H new ATOM 0 HG2 PRO A 1 11.114 -8.240 -5.405 1.00 0.00 H new ATOM 0 HG3 PRO A 1 9.759 -8.951 -6.260 1.00 0.00 H new ATOM 0 HD2 PRO A 1 10.283 -6.046 -5.638 1.00 0.00 H new ATOM 0 HD3 PRO A 1 9.446 -6.741 -7.012 1.00 0.00 H new ATOM 17 N PHE A 2 9.274 -5.647 -2.872 1.00 0.00 N ATOM 18 CA PHE A 2 9.538 -4.802 -1.668 1.00 0.00 C ATOM 19 C PHE A 2 8.213 -4.326 -1.066 1.00 0.00 C ATOM 20 O PHE A 2 7.225 -4.211 -1.765 1.00 0.00 O ATOM 21 CB PHE A 2 10.373 -3.581 -2.068 1.00 0.00 C ATOM 22 CG PHE A 2 11.822 -3.963 -2.036 1.00 0.00 C ATOM 23 CD1 PHE A 2 12.456 -4.193 -0.812 1.00 0.00 C ATOM 24 CD2 PHE A 2 12.524 -4.100 -3.231 1.00 0.00 C ATOM 25 CE1 PHE A 2 13.804 -4.559 -0.787 1.00 0.00 C ATOM 26 CE2 PHE A 2 13.871 -4.468 -3.211 1.00 0.00 C ATOM 27 CZ PHE A 2 14.514 -4.700 -1.988 1.00 0.00 C ATOM 0 H PHE A 2 9.759 -5.357 -3.721 1.00 0.00 H new ATOM 0 HA PHE A 2 10.081 -5.395 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.093 -3.241 -3.065 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.185 -2.753 -1.384 1.00 0.00 H new ATOM 0 HD1 PHE A 2 11.906 -4.088 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.027 -3.922 -4.173 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.299 -4.733 0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 2 14.416 -4.574 -4.137 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.555 -4.987 -1.970 1.00 0.00 H new ATOM 37 N PRO A 3 8.176 -4.040 0.222 1.00 0.00 N ATOM 38 CA PRO A 3 6.931 -3.567 0.874 1.00 0.00 C ATOM 39 C PRO A 3 6.586 -2.125 0.481 1.00 0.00 C ATOM 40 O PRO A 3 7.461 -1.304 0.281 1.00 0.00 O ATOM 41 CB PRO A 3 7.211 -3.672 2.378 1.00 0.00 C ATOM 42 CG PRO A 3 8.592 -4.220 2.540 1.00 0.00 C ATOM 43 CD PRO A 3 9.287 -4.124 1.191 1.00 0.00 C ATOM 0 HA PRO A 3 6.071 -4.163 0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.128 -2.694 2.853 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.481 -4.323 2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.141 -3.657 3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.556 -5.255 2.879 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.932 -3.247 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.916 -4.994 1.003 1.00 0.00 H new ATOM 51 N PRO A 4 5.318 -1.827 0.360 1.00 0.00 N ATOM 52 CA PRO A 4 4.846 -0.469 -0.031 1.00 0.00 C ATOM 53 C PRO A 4 5.445 0.628 0.856 1.00 0.00 C ATOM 54 O PRO A 4 5.690 0.431 2.030 1.00 0.00 O ATOM 55 CB PRO A 4 3.322 -0.507 0.149 1.00 0.00 C ATOM 56 CG PRO A 4 2.963 -1.872 0.652 1.00 0.00 C ATOM 57 CD PRO A 4 4.206 -2.757 0.576 1.00 0.00 C ATOM 0 HA PRO A 4 5.150 -0.234 -1.051 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.000 0.259 0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.819 -0.302 -0.796 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.601 -1.815 1.678 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.158 -2.297 0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.341 -3.328 1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.129 -3.477 -0.239 1.00 0.00 H new ATOM 65 N THR A 5 5.677 1.786 0.301 1.00 0.00 N ATOM 66 CA THR A 5 6.253 2.902 1.104 1.00 0.00 C ATOM 67 C THR A 5 5.340 4.127 0.982 1.00 0.00 C ATOM 68 O THR A 5 5.610 5.031 0.216 1.00 0.00 O ATOM 69 CB THR A 5 7.641 3.248 0.563 1.00 0.00 C ATOM 70 OG1 THR A 5 8.119 4.421 1.206 1.00 0.00 O ATOM 71 CG2 THR A 5 7.557 3.486 -0.944 1.00 0.00 C ATOM 0 H THR A 5 5.492 2.008 -0.677 1.00 0.00 H new ATOM 0 HA THR A 5 6.333 2.604 2.149 1.00 0.00 H new ATOM 0 HB THR A 5 8.325 2.423 0.760 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.009 4.643 0.862 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.546 3.733 -1.329 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.191 2.584 -1.435 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.874 4.311 -1.145 1.00 0.00 H new ATOM 79 N PRO A 6 4.257 4.154 1.720 1.00 0.00 N ATOM 80 CA PRO A 6 3.292 5.284 1.667 1.00 0.00 C ATOM 81 C PRO A 6 3.969 6.632 1.955 1.00 0.00 C ATOM 82 O PRO A 6 4.998 6.680 2.599 1.00 0.00 O ATOM 83 CB PRO A 6 2.252 4.983 2.755 1.00 0.00 C ATOM 84 CG PRO A 6 2.645 3.696 3.411 1.00 0.00 C ATOM 85 CD PRO A 6 3.846 3.112 2.666 1.00 0.00 C ATOM 0 HA PRO A 6 2.852 5.367 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.217 5.791 3.486 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.255 4.903 2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.896 3.867 4.458 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.812 2.993 3.394 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.654 2.865 3.355 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.577 2.192 2.146 1.00 0.00 H new ATOM 93 N PRO A 7 3.399 7.727 1.498 1.00 0.00 N ATOM 94 CA PRO A 7 3.982 9.075 1.742 1.00 0.00 C ATOM 95 C PRO A 7 3.877 9.482 3.216 1.00 0.00 C ATOM 96 O PRO A 7 4.870 9.666 3.892 1.00 0.00 O ATOM 97 CB PRO A 7 3.163 10.036 0.875 1.00 0.00 C ATOM 98 CG PRO A 7 2.137 9.221 0.151 1.00 0.00 C ATOM 99 CD PRO A 7 2.158 7.800 0.714 1.00 0.00 C ATOM 0 HA PRO A 7 5.044 9.088 1.495 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.684 10.796 1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.807 10.559 0.168 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.148 9.662 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.350 9.208 -0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.284 7.608 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.150 7.058 -0.084 1.00 0.00 H new ATOM 107 N GLY A 8 2.679 9.615 3.717 1.00 0.00 N ATOM 108 CA GLY A 8 2.501 10.000 5.146 1.00 0.00 C ATOM 109 C GLY A 8 1.038 10.378 5.396 1.00 0.00 C ATOM 110 O GLY A 8 0.242 10.455 4.480 1.00 0.00 O ATOM 0 H GLY A 8 1.813 9.473 3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.790 9.173 5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.151 10.840 5.391 1.00 0.00 H new ATOM 114 N GLU A 9 0.676 10.613 6.627 1.00 0.00 N ATOM 115 CA GLU A 9 -0.735 10.983 6.935 1.00 0.00 C ATOM 116 C GLU A 9 -1.090 12.306 6.251 1.00 0.00 C ATOM 117 O GLU A 9 -2.223 12.539 5.881 1.00 0.00 O ATOM 118 CB GLU A 9 -0.909 11.139 8.447 1.00 0.00 C ATOM 119 CG GLU A 9 -2.389 11.364 8.766 1.00 0.00 C ATOM 120 CD GLU A 9 -2.559 11.604 10.266 1.00 0.00 C ATOM 121 OE1 GLU A 9 -1.561 11.578 10.968 1.00 0.00 O ATOM 122 OE2 GLU A 9 -3.686 11.805 10.689 1.00 0.00 O ATOM 0 H GLU A 9 1.297 10.565 7.435 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.394 10.196 6.568 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.546 10.248 8.960 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.316 11.979 8.808 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.766 12.219 8.205 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.974 10.497 8.457 1.00 0.00 H new ATOM 129 N GLU A 10 -0.132 13.176 6.092 1.00 0.00 N ATOM 130 CA GLU A 10 -0.418 14.489 5.444 1.00 0.00 C ATOM 131 C GLU A 10 -0.939 14.259 4.025 1.00 0.00 C ATOM 132 O GLU A 10 -1.726 15.028 3.511 1.00 0.00 O ATOM 133 CB GLU A 10 0.866 15.321 5.391 1.00 0.00 C ATOM 134 CG GLU A 10 1.311 15.665 6.814 1.00 0.00 C ATOM 135 CD GLU A 10 0.172 16.369 7.554 1.00 0.00 C ATOM 136 OE1 GLU A 10 -0.344 17.338 7.022 1.00 0.00 O ATOM 137 OE2 GLU A 10 -0.162 15.930 8.642 1.00 0.00 O ATOM 0 H GLU A 10 0.836 13.036 6.382 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.173 15.022 6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.651 14.766 4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.697 16.234 4.821 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.597 14.757 7.346 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.191 16.308 6.785 1.00 0.00 H new ATOM 144 N ALA A 11 -0.507 13.209 3.384 1.00 0.00 N ATOM 145 CA ALA A 11 -0.982 12.938 1.999 1.00 0.00 C ATOM 146 C ALA A 11 -2.475 12.600 2.028 1.00 0.00 C ATOM 147 O ALA A 11 -2.969 12.022 2.976 1.00 0.00 O ATOM 148 CB ALA A 11 -0.200 11.759 1.415 1.00 0.00 C ATOM 0 H ALA A 11 0.153 12.528 3.759 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.824 13.821 1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.546 11.559 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.862 12.002 1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.358 10.875 2.033 1.00 0.00 H new ATOM 154 N PRO A 12 -3.187 12.960 0.993 1.00 0.00 N ATOM 155 CA PRO A 12 -4.648 12.694 0.895 1.00 0.00 C ATOM 156 C PRO A 12 -4.990 11.234 1.210 1.00 0.00 C ATOM 157 O PRO A 12 -4.224 10.333 0.936 1.00 0.00 O ATOM 158 CB PRO A 12 -5.013 13.011 -0.568 1.00 0.00 C ATOM 159 CG PRO A 12 -3.746 13.443 -1.257 1.00 0.00 C ATOM 160 CD PRO A 12 -2.675 13.661 -0.188 1.00 0.00 C ATOM 0 HA PRO A 12 -5.202 13.297 1.615 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.438 12.135 -1.057 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.765 13.799 -0.615 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.423 12.685 -1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.913 14.361 -1.821 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.712 13.258 -0.503 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.526 14.722 0.014 1.00 0.00 H new ATOM 168 N VAL A 13 -6.140 10.997 1.777 1.00 0.00 N ATOM 169 CA VAL A 13 -6.539 9.599 2.102 1.00 0.00 C ATOM 170 C VAL A 13 -6.513 8.750 0.830 1.00 0.00 C ATOM 171 O VAL A 13 -6.456 7.536 0.882 1.00 0.00 O ATOM 172 CB VAL A 13 -7.950 9.594 2.695 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.961 9.985 1.616 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.279 8.193 3.214 1.00 0.00 C ATOM 0 H VAL A 13 -6.822 11.712 2.030 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.841 9.182 2.828 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.000 10.309 3.516 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.965 9.981 2.040 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.728 10.983 1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.911 9.270 0.794 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.284 8.188 3.637 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.228 7.479 2.392 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.560 7.912 3.984 1.00 0.00 H new ATOM 184 N GLU A 14 -6.542 9.374 -0.318 1.00 0.00 N ATOM 185 CA GLU A 14 -6.505 8.591 -1.580 1.00 0.00 C ATOM 186 C GLU A 14 -5.199 7.813 -1.607 1.00 0.00 C ATOM 187 O GLU A 14 -5.127 6.698 -2.088 1.00 0.00 O ATOM 188 CB GLU A 14 -6.560 9.536 -2.785 1.00 0.00 C ATOM 189 CG GLU A 14 -7.892 10.286 -2.798 1.00 0.00 C ATOM 190 CD GLU A 14 -7.957 11.186 -4.033 1.00 0.00 C ATOM 191 OE1 GLU A 14 -6.951 11.296 -4.715 1.00 0.00 O ATOM 192 OE2 GLU A 14 -9.012 11.749 -4.278 1.00 0.00 O ATOM 0 H GLU A 14 -6.589 10.386 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.359 7.915 -1.628 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.734 10.245 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.443 8.969 -3.708 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.721 9.578 -2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.994 10.884 -1.893 1.00 0.00 H new ATOM 199 N ASP A 15 -4.162 8.397 -1.077 1.00 0.00 N ATOM 200 CA ASP A 15 -2.857 7.699 -1.052 1.00 0.00 C ATOM 201 C ASP A 15 -2.994 6.427 -0.217 1.00 0.00 C ATOM 202 O ASP A 15 -2.460 5.390 -0.552 1.00 0.00 O ATOM 203 CB ASP A 15 -1.797 8.616 -0.438 1.00 0.00 C ATOM 204 CG ASP A 15 -1.569 9.815 -1.360 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.861 9.695 -2.539 1.00 0.00 O ATOM 206 OD2 ASP A 15 -1.106 10.832 -0.873 1.00 0.00 O ATOM 0 H ASP A 15 -4.166 9.328 -0.661 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.553 7.439 -2.066 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.120 8.956 0.546 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.865 8.069 -0.296 1.00 0.00 H new ATOM 211 N LEU A 16 -3.723 6.498 0.866 1.00 0.00 N ATOM 212 CA LEU A 16 -3.910 5.291 1.716 1.00 0.00 C ATOM 213 C LEU A 16 -4.538 4.190 0.863 1.00 0.00 C ATOM 214 O LEU A 16 -4.161 3.038 0.938 1.00 0.00 O ATOM 215 CB LEU A 16 -4.833 5.629 2.890 1.00 0.00 C ATOM 216 CG LEU A 16 -4.992 4.401 3.790 1.00 0.00 C ATOM 217 CD1 LEU A 16 -3.680 4.134 4.530 1.00 0.00 C ATOM 218 CD2 LEU A 16 -6.105 4.660 4.809 1.00 0.00 C ATOM 0 H LEU A 16 -4.195 7.340 1.196 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.950 4.955 2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.421 6.460 3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.807 5.949 2.519 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.247 3.535 3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.795 3.259 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.885 3.952 3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.424 5.000 5.141 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.221 3.787 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.847 5.527 5.417 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.041 4.851 4.285 1.00 0.00 H new ATOM 230 N ILE A 17 -5.484 4.543 0.035 1.00 0.00 N ATOM 231 CA ILE A 17 -6.123 3.523 -0.842 1.00 0.00 C ATOM 232 C ILE A 17 -5.050 2.815 -1.665 1.00 0.00 C ATOM 233 O ILE A 17 -4.997 1.608 -1.726 1.00 0.00 O ATOM 234 CB ILE A 17 -7.093 4.204 -1.799 1.00 0.00 C ATOM 235 CG1 ILE A 17 -8.381 4.572 -1.058 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.404 3.250 -2.952 1.00 0.00 C ATOM 237 CD1 ILE A 17 -9.273 5.416 -1.972 1.00 0.00 C ATOM 0 H ILE A 17 -5.841 5.493 -0.071 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.656 2.804 -0.220 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.645 5.117 -2.192 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.908 3.668 -0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.145 5.126 -0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.098 3.728 -3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.482 3.002 -3.478 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.854 2.339 -2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.190 5.678 -1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.745 6.326 -2.256 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.520 4.845 -2.867 1.00 0.00 H new ATOM 249 N ARG A 18 -4.191 3.553 -2.308 1.00 0.00 N ATOM 250 CA ARG A 18 -3.141 2.892 -3.126 1.00 0.00 C ATOM 251 C ARG A 18 -2.393 1.904 -2.235 1.00 0.00 C ATOM 252 O ARG A 18 -2.114 0.787 -2.625 1.00 0.00 O ATOM 253 CB ARG A 18 -2.169 3.946 -3.663 1.00 0.00 C ATOM 254 CG ARG A 18 -1.252 3.310 -4.711 1.00 0.00 C ATOM 255 CD ARG A 18 0.187 3.320 -4.199 1.00 0.00 C ATOM 256 NE ARG A 18 0.200 2.845 -2.788 1.00 0.00 N ATOM 257 CZ ARG A 18 1.283 2.963 -2.068 1.00 0.00 C ATOM 258 NH1 ARG A 18 2.455 2.791 -2.617 1.00 0.00 N ATOM 259 NH2 ARG A 18 1.195 3.254 -0.799 1.00 0.00 N ATOM 0 H ARG A 18 -4.170 4.573 -2.303 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.591 2.369 -3.970 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.722 4.775 -4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.575 4.358 -2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.570 2.288 -4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.319 3.859 -5.650 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.812 2.677 -4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.603 4.326 -4.262 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.638 2.427 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.525 2.564 -3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.300 2.883 -2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.280 3.389 -0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.041 3.346 -0.237 1.00 0.00 H new ATOM 273 N PHE A 19 -2.090 2.298 -1.030 1.00 0.00 N ATOM 274 CA PHE A 19 -1.387 1.374 -0.100 1.00 0.00 C ATOM 275 C PHE A 19 -2.258 0.144 0.127 1.00 0.00 C ATOM 276 O PHE A 19 -1.778 -0.966 0.243 1.00 0.00 O ATOM 277 CB PHE A 19 -1.153 2.066 1.239 1.00 0.00 C ATOM 278 CG PHE A 19 -0.431 1.114 2.159 1.00 0.00 C ATOM 279 CD1 PHE A 19 0.965 1.075 2.170 1.00 0.00 C ATOM 280 CD2 PHE A 19 -1.164 0.267 3.000 1.00 0.00 C ATOM 281 CE1 PHE A 19 1.634 0.189 3.025 1.00 0.00 C ATOM 282 CE2 PHE A 19 -0.497 -0.619 3.853 1.00 0.00 C ATOM 283 CZ PHE A 19 0.903 -0.658 3.867 1.00 0.00 C ATOM 0 H PHE A 19 -2.299 3.221 -0.649 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.429 1.086 -0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.565 2.973 1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.103 2.368 1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.529 1.727 1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.244 0.298 2.990 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.714 0.159 3.035 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.062 -1.273 4.501 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.418 -1.341 4.527 1.00 0.00 H new ATOM 293 N TYR A 20 -3.543 0.342 0.202 1.00 0.00 N ATOM 294 CA TYR A 20 -4.465 -0.799 0.434 1.00 0.00 C ATOM 295 C TYR A 20 -4.251 -1.853 -0.649 1.00 0.00 C ATOM 296 O TYR A 20 -4.026 -3.014 -0.367 1.00 0.00 O ATOM 297 CB TYR A 20 -5.912 -0.279 0.383 1.00 0.00 C ATOM 298 CG TYR A 20 -6.753 -1.126 -0.550 1.00 0.00 C ATOM 299 CD1 TYR A 20 -6.789 -0.864 -1.927 1.00 0.00 C ATOM 300 CD2 TYR A 20 -7.495 -2.172 -0.027 1.00 0.00 C ATOM 301 CE1 TYR A 20 -7.576 -1.659 -2.769 1.00 0.00 C ATOM 302 CE2 TYR A 20 -8.283 -2.971 -0.862 1.00 0.00 C ATOM 303 CZ TYR A 20 -8.323 -2.714 -2.236 1.00 0.00 C ATOM 304 OH TYR A 20 -9.099 -3.498 -3.065 1.00 0.00 O ATOM 0 H TYR A 20 -3.996 1.252 0.112 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.271 -1.249 1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.344 -0.293 1.384 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.919 0.758 0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.210 -0.050 -2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.465 -2.372 1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.606 -1.457 -3.830 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.859 -3.785 -0.447 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.552 -4.186 -2.535 1.00 0.00 H new ATOM 314 N ASN A 21 -4.332 -1.460 -1.883 1.00 0.00 N ATOM 315 CA ASN A 21 -4.150 -2.438 -2.983 1.00 0.00 C ATOM 316 C ASN A 21 -2.710 -2.963 -2.990 1.00 0.00 C ATOM 317 O ASN A 21 -2.470 -4.124 -3.254 1.00 0.00 O ATOM 318 CB ASN A 21 -4.463 -1.756 -4.313 1.00 0.00 C ATOM 319 CG ASN A 21 -3.217 -1.032 -4.830 1.00 0.00 C ATOM 320 OD1 ASN A 21 -2.194 -1.646 -5.059 1.00 0.00 O ATOM 321 ND2 ASN A 21 -3.262 0.256 -5.030 1.00 0.00 N ATOM 0 H ASN A 21 -4.517 -0.502 -2.179 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.825 -3.281 -2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.794 -2.495 -5.042 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.280 -1.046 -4.185 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.439 0.747 -5.378 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.121 0.772 -4.838 1.00 0.00 H new ATOM 328 N ASP A 22 -1.747 -2.125 -2.706 1.00 0.00 N ATOM 329 CA ASP A 22 -0.334 -2.599 -2.706 1.00 0.00 C ATOM 330 C ASP A 22 -0.151 -3.677 -1.635 1.00 0.00 C ATOM 331 O ASP A 22 0.477 -4.691 -1.863 1.00 0.00 O ATOM 332 CB ASP A 22 0.599 -1.426 -2.403 1.00 0.00 C ATOM 333 CG ASP A 22 0.538 -0.413 -3.547 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.028 -0.766 -4.598 1.00 0.00 O ATOM 335 OD2 ASP A 22 0.999 0.699 -3.352 1.00 0.00 O ATOM 0 H ASP A 22 -1.878 -1.140 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.096 -3.014 -3.685 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.309 -0.950 -1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.620 -1.784 -2.275 1.00 0.00 H new ATOM 340 N LEU A 23 -0.693 -3.464 -0.467 1.00 0.00 N ATOM 341 CA LEU A 23 -0.548 -4.475 0.618 1.00 0.00 C ATOM 342 C LEU A 23 -1.290 -5.753 0.229 1.00 0.00 C ATOM 343 O LEU A 23 -0.837 -6.851 0.489 1.00 0.00 O ATOM 344 CB LEU A 23 -1.137 -3.918 1.915 1.00 0.00 C ATOM 345 CG LEU A 23 -0.840 -4.883 3.064 1.00 0.00 C ATOM 346 CD1 LEU A 23 0.631 -4.760 3.467 1.00 0.00 C ATOM 347 CD2 LEU A 23 -1.728 -4.536 4.262 1.00 0.00 C ATOM 0 H LEU A 23 -1.230 -2.633 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 23 0.508 -4.700 0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.711 -2.938 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.213 -3.781 1.809 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.044 -5.905 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.843 -5.448 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.264 -5.006 2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.836 -3.739 3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.518 -5.223 5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.523 -3.515 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.776 -4.623 3.975 1.00 0.00 H new ATOM 359 N GLN A 24 -2.432 -5.620 -0.389 1.00 0.00 N ATOM 360 CA GLN A 24 -3.206 -6.828 -0.790 1.00 0.00 C ATOM 361 C GLN A 24 -2.355 -7.693 -1.720 1.00 0.00 C ATOM 362 O GLN A 24 -2.266 -8.894 -1.559 1.00 0.00 O ATOM 363 CB GLN A 24 -4.478 -6.394 -1.521 1.00 0.00 C ATOM 364 CG GLN A 24 -5.359 -7.614 -1.795 1.00 0.00 C ATOM 365 CD GLN A 24 -6.526 -7.202 -2.691 1.00 0.00 C ATOM 366 OE1 GLN A 24 -6.324 -6.691 -3.774 1.00 0.00 O ATOM 367 NE2 GLN A 24 -7.750 -7.401 -2.282 1.00 0.00 N ATOM 0 H GLN A 24 -2.862 -4.728 -0.633 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.472 -7.402 0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.024 -5.667 -0.920 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.220 -5.902 -2.459 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.775 -8.398 -2.277 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.733 -8.025 -0.857 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.920 -7.830 -1.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.536 -7.127 -2.872 1.00 0.00 H new ATOM 376 N GLN A 25 -1.720 -7.092 -2.689 1.00 0.00 N ATOM 377 CA GLN A 25 -0.869 -7.881 -3.620 1.00 0.00 C ATOM 378 C GLN A 25 0.296 -8.492 -2.841 1.00 0.00 C ATOM 379 O GLN A 25 0.705 -9.608 -3.088 1.00 0.00 O ATOM 380 CB GLN A 25 -0.325 -6.963 -4.716 1.00 0.00 C ATOM 381 CG GLN A 25 0.456 -7.790 -5.738 1.00 0.00 C ATOM 382 CD GLN A 25 1.184 -6.850 -6.698 1.00 0.00 C ATOM 383 OE1 GLN A 25 1.864 -5.939 -6.272 1.00 0.00 O ATOM 384 NE2 GLN A 25 1.073 -7.033 -7.985 1.00 0.00 N ATOM 0 H GLN A 25 -1.755 -6.090 -2.875 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.462 -8.675 -4.075 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.146 -6.440 -5.207 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.321 -6.202 -4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.172 -8.435 -5.230 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.222 -8.440 -6.291 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.502 -7.798 -8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.557 -6.411 -8.632 1.00 0.00 H new ATOM 393 N TYR A 26 0.829 -7.763 -1.899 1.00 0.00 N ATOM 394 CA TYR A 26 1.967 -8.287 -1.094 1.00 0.00 C ATOM 395 C TYR A 26 1.587 -9.615 -0.443 1.00 0.00 C ATOM 396 O TYR A 26 2.352 -10.559 -0.433 1.00 0.00 O ATOM 397 CB TYR A 26 2.300 -7.281 0.005 1.00 0.00 C ATOM 398 CG TYR A 26 3.352 -7.867 0.910 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.703 -7.705 0.598 1.00 0.00 C ATOM 400 CD2 TYR A 26 2.975 -8.570 2.061 1.00 0.00 C ATOM 401 CE1 TYR A 26 5.685 -8.244 1.436 1.00 0.00 C ATOM 402 CE2 TYR A 26 3.955 -9.109 2.903 1.00 0.00 C ATOM 403 CZ TYR A 26 5.311 -8.945 2.589 1.00 0.00 C ATOM 404 OH TYR A 26 6.278 -9.476 3.419 1.00 0.00 O ATOM 0 H TYR A 26 0.523 -6.822 -1.652 1.00 0.00 H new ATOM 0 HA TYR A 26 2.826 -8.439 -1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.658 -6.350 -0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.404 -7.040 0.577 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.990 -7.163 -0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.929 -8.696 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.730 -8.120 1.194 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.667 -9.650 3.792 1.00 0.00 H new ATOM 0 HH TYR A 26 5.848 -9.930 4.174 1.00 0.00 H new ATOM 414 N LEU A 27 0.415 -9.688 0.110 1.00 0.00 N ATOM 415 CA LEU A 27 -0.020 -10.946 0.770 1.00 0.00 C ATOM 416 C LEU A 27 -0.232 -12.046 -0.278 1.00 0.00 C ATOM 417 O LEU A 27 0.121 -13.189 -0.067 1.00 0.00 O ATOM 418 CB LEU A 27 -1.326 -10.674 1.504 1.00 0.00 C ATOM 419 CG LEU A 27 -1.045 -9.853 2.761 1.00 0.00 C ATOM 420 CD1 LEU A 27 -2.340 -9.197 3.240 1.00 0.00 C ATOM 421 CD2 LEU A 27 -0.503 -10.773 3.858 1.00 0.00 C ATOM 0 H LEU A 27 -0.265 -8.928 0.134 1.00 0.00 H new ATOM 0 HA LEU A 27 0.744 -11.281 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.016 -10.137 0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.807 -11.615 1.772 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.309 -9.082 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.141 -8.611 4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.728 -8.544 2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.076 -9.968 3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.302 -10.189 4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.240 -11.543 4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.419 -11.242 3.516 1.00 0.00 H new ATOM 433 N ASN A 28 -0.811 -11.712 -1.400 1.00 0.00 N ATOM 434 CA ASN A 28 -1.051 -12.743 -2.452 1.00 0.00 C ATOM 435 C ASN A 28 0.282 -13.293 -2.971 1.00 0.00 C ATOM 436 O ASN A 28 0.421 -14.474 -3.218 1.00 0.00 O ATOM 437 CB ASN A 28 -1.829 -12.113 -3.609 1.00 0.00 C ATOM 438 CG ASN A 28 -3.220 -11.694 -3.126 1.00 0.00 C ATOM 439 OD1 ASN A 28 -4.126 -11.534 -3.918 1.00 0.00 O ATOM 440 ND2 ASN A 28 -3.425 -11.496 -1.852 1.00 0.00 N ATOM 0 H ASN A 28 -1.128 -10.771 -1.634 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.627 -13.563 -2.022 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.290 -11.247 -3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.917 -12.824 -4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.346 -11.207 -1.523 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.664 -11.630 -1.186 1.00 0.00 H new ATOM 447 N VAL A 29 1.265 -12.450 -3.141 1.00 0.00 N ATOM 448 CA VAL A 29 2.577 -12.933 -3.642 1.00 0.00 C ATOM 449 C VAL A 29 3.331 -13.625 -2.506 1.00 0.00 C ATOM 450 O VAL A 29 4.092 -14.547 -2.722 1.00 0.00 O ATOM 451 CB VAL A 29 3.386 -11.745 -4.157 1.00 0.00 C ATOM 452 CG1 VAL A 29 2.619 -11.059 -5.288 1.00 0.00 C ATOM 453 CG2 VAL A 29 3.612 -10.749 -3.019 1.00 0.00 C ATOM 0 H VAL A 29 1.213 -11.449 -2.954 1.00 0.00 H new ATOM 0 HA VAL A 29 2.424 -13.644 -4.454 1.00 0.00 H new ATOM 0 HB VAL A 29 4.349 -12.096 -4.529 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.196 -10.211 -5.656 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.457 -11.768 -6.100 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.657 -10.709 -4.915 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.190 -9.901 -3.387 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.650 -10.398 -2.646 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.158 -11.237 -2.212 1.00 0.00 H new ATOM 463 N VAL A 30 3.114 -13.193 -1.295 1.00 0.00 N ATOM 464 CA VAL A 30 3.809 -13.832 -0.145 1.00 0.00 C ATOM 465 C VAL A 30 5.320 -13.811 -0.384 1.00 0.00 C ATOM 466 O VAL A 30 5.718 -13.607 -1.520 1.00 0.00 O ATOM 467 CB VAL A 30 3.333 -15.277 -0.016 1.00 0.00 C ATOM 468 CG1 VAL A 30 4.152 -15.996 1.056 1.00 0.00 C ATOM 469 CG2 VAL A 30 1.855 -15.295 0.379 1.00 0.00 C ATOM 470 OXT VAL A 30 6.054 -13.999 0.572 1.00 0.00 O ATOM 0 H VAL A 30 2.486 -12.426 -1.053 1.00 0.00 H new ATOM 0 HA VAL A 30 3.583 -13.286 0.771 1.00 0.00 H new ATOM 0 HB VAL A 30 3.463 -15.784 -0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.809 -17.027 1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.205 -15.987 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.026 -15.488 2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.516 -16.327 0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.727 -14.784 1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.268 -14.787 -0.386 1.00 0.00 H new TER 480 VAL A 30