USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 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 :FLIP amide:sc= -11.8! C(o=-13!,f=-12!) 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=-1.3!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.16 F(o=-6.3!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.531 -5.959 3.810 1.00 0.00 N ATOM 2 CA PRO A 1 10.984 -7.005 2.916 1.00 0.00 C ATOM 3 C PRO A 1 9.818 -6.435 2.107 1.00 0.00 C ATOM 4 O PRO A 1 9.871 -6.357 0.897 1.00 0.00 O ATOM 5 CB PRO A 1 10.495 -8.162 3.780 1.00 0.00 C ATOM 6 CG PRO A 1 10.776 -7.747 5.192 1.00 0.00 C ATOM 7 CD PRO A 1 11.733 -6.544 5.145 1.00 0.00 C ATOM 0 H2 PRO A 1 10.890 -5.168 3.863 1.00 0.00 H new ATOM 0 H3 PRO A 1 12.413 -5.604 3.442 1.00 0.00 H new ATOM 0 HA PRO A 1 11.753 -7.350 2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 1 9.431 -8.344 3.628 1.00 0.00 H new ATOM 0 HB3 PRO A 1 11.016 -9.087 3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.851 -7.480 5.703 1.00 0.00 H new ATOM 0 HG3 PRO A 1 11.223 -8.569 5.750 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.504 -5.825 5.931 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.768 -6.855 5.289 1.00 0.00 H new ATOM 17 N PHE A 2 8.762 -6.040 2.764 1.00 0.00 N ATOM 18 CA PHE A 2 7.592 -5.481 2.028 1.00 0.00 C ATOM 19 C PHE A 2 8.034 -4.251 1.217 1.00 0.00 C ATOM 20 O PHE A 2 8.386 -3.231 1.775 1.00 0.00 O ATOM 21 CB PHE A 2 6.517 -5.065 3.032 1.00 0.00 C ATOM 22 CG PHE A 2 6.906 -3.755 3.671 1.00 0.00 C ATOM 23 CD1 PHE A 2 8.092 -3.662 4.409 1.00 0.00 C ATOM 24 CD2 PHE A 2 6.081 -2.634 3.528 1.00 0.00 C ATOM 25 CE1 PHE A 2 8.453 -2.448 5.004 1.00 0.00 C ATOM 26 CE2 PHE A 2 6.441 -1.419 4.123 1.00 0.00 C ATOM 27 CZ PHE A 2 7.627 -1.326 4.862 1.00 0.00 C ATOM 0 H PHE A 2 8.658 -6.080 3.778 1.00 0.00 H new ATOM 0 HA PHE A 2 7.192 -6.237 1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.555 -4.965 2.530 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.400 -5.834 3.796 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.729 -4.528 4.519 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.166 -2.706 2.958 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.368 -2.376 5.573 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.804 -0.554 4.012 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.905 -0.389 5.322 1.00 0.00 H new ATOM 37 N PRO A 3 8.023 -4.349 -0.090 1.00 0.00 N ATOM 38 CA PRO A 3 8.438 -3.229 -0.980 1.00 0.00 C ATOM 39 C PRO A 3 7.585 -1.957 -0.818 1.00 0.00 C ATOM 40 O PRO A 3 8.107 -0.860 -0.810 1.00 0.00 O ATOM 41 CB PRO A 3 8.318 -3.779 -2.406 1.00 0.00 C ATOM 42 CG PRO A 3 7.855 -5.199 -2.313 1.00 0.00 C ATOM 43 CD PRO A 3 7.619 -5.542 -0.844 1.00 0.00 C ATOM 0 HA PRO A 3 9.450 -2.913 -0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.612 -3.185 -2.986 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.278 -3.723 -2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.937 -5.335 -2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.601 -5.868 -2.742 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.572 -5.785 -0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.205 -6.411 -0.545 1.00 0.00 H new ATOM 51 N PRO A 4 6.288 -2.094 -0.706 1.00 0.00 N ATOM 52 CA PRO A 4 5.374 -0.924 -0.562 1.00 0.00 C ATOM 53 C PRO A 4 5.608 -0.142 0.736 1.00 0.00 C ATOM 54 O PRO A 4 5.814 -0.711 1.790 1.00 0.00 O ATOM 55 CB PRO A 4 3.959 -1.513 -0.570 1.00 0.00 C ATOM 56 CG PRO A 4 4.086 -2.997 -0.723 1.00 0.00 C ATOM 57 CD PRO A 4 5.570 -3.370 -0.701 1.00 0.00 C ATOM 0 HA PRO A 4 5.545 -0.211 -1.368 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.437 -1.267 0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.374 -1.093 -1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.557 -3.506 0.083 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.629 -3.320 -1.658 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.815 -3.956 0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.837 -3.975 -1.568 1.00 0.00 H new ATOM 65 N THR A 5 5.564 1.164 0.664 1.00 0.00 N ATOM 66 CA THR A 5 5.767 1.996 1.886 1.00 0.00 C ATOM 67 C THR A 5 4.548 2.913 2.068 1.00 0.00 C ATOM 68 O THR A 5 4.135 3.580 1.140 1.00 0.00 O ATOM 69 CB THR A 5 7.026 2.850 1.716 1.00 0.00 C ATOM 70 OG1 THR A 5 8.132 2.007 1.425 1.00 0.00 O ATOM 71 CG2 THR A 5 7.298 3.627 3.005 1.00 0.00 C ATOM 0 H THR A 5 5.395 1.691 -0.193 1.00 0.00 H new ATOM 0 HA THR A 5 5.882 1.354 2.759 1.00 0.00 H new ATOM 0 HB THR A 5 6.880 3.554 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.939 2.552 1.314 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.195 4.234 2.881 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.449 4.274 3.226 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.444 2.927 3.828 1.00 0.00 H new ATOM 79 N PRO A 6 3.958 2.938 3.241 1.00 0.00 N ATOM 80 CA PRO A 6 2.757 3.779 3.497 1.00 0.00 C ATOM 81 C PRO A 6 2.997 5.265 3.166 1.00 0.00 C ATOM 82 O PRO A 6 4.111 5.743 3.265 1.00 0.00 O ATOM 83 CB PRO A 6 2.472 3.629 4.999 1.00 0.00 C ATOM 84 CG PRO A 6 3.516 2.720 5.570 1.00 0.00 C ATOM 85 CD PRO A 6 4.367 2.171 4.423 1.00 0.00 C ATOM 0 HA PRO A 6 1.928 3.457 2.867 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.499 4.600 5.493 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.476 3.217 5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.142 3.261 6.279 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.047 1.903 6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.430 2.297 4.626 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.194 1.104 4.280 1.00 0.00 H new ATOM 93 N PRO A 7 1.967 6.006 2.798 1.00 0.00 N ATOM 94 CA PRO A 7 2.101 7.459 2.482 1.00 0.00 C ATOM 95 C PRO A 7 2.228 8.312 3.749 1.00 0.00 C ATOM 96 O PRO A 7 1.955 7.857 4.843 1.00 0.00 O ATOM 97 CB PRO A 7 0.808 7.828 1.747 1.00 0.00 C ATOM 98 CG PRO A 7 -0.026 6.589 1.675 1.00 0.00 C ATOM 99 CD PRO A 7 0.575 5.562 2.634 1.00 0.00 C ATOM 0 HA PRO A 7 2.999 7.645 1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.277 8.620 2.276 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.027 8.204 0.747 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.058 6.808 1.948 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.041 6.198 0.658 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.045 5.547 3.587 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.523 4.553 2.224 1.00 0.00 H new ATOM 107 N GLY A 8 2.625 9.549 3.612 1.00 0.00 N ATOM 108 CA GLY A 8 2.750 10.426 4.812 1.00 0.00 C ATOM 109 C GLY A 8 1.384 11.040 5.133 1.00 0.00 C ATOM 110 O GLY A 8 0.429 10.865 4.402 1.00 0.00 O ATOM 0 H GLY A 8 2.867 9.989 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.111 9.849 5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.481 11.213 4.627 1.00 0.00 H new ATOM 114 N GLU A 9 1.279 11.755 6.220 1.00 0.00 N ATOM 115 CA GLU A 9 -0.030 12.372 6.582 1.00 0.00 C ATOM 116 C GLU A 9 -0.415 13.425 5.538 1.00 0.00 C ATOM 117 O GLU A 9 -1.572 13.588 5.204 1.00 0.00 O ATOM 118 CB GLU A 9 0.085 13.036 7.957 1.00 0.00 C ATOM 119 CG GLU A 9 0.328 11.967 9.025 1.00 0.00 C ATOM 120 CD GLU A 9 -0.862 11.006 9.067 1.00 0.00 C ATOM 121 OE1 GLU A 9 -1.906 11.365 8.548 1.00 0.00 O ATOM 122 OE2 GLU A 9 -0.709 9.928 9.619 1.00 0.00 O ATOM 0 H GLU A 9 2.041 11.939 6.872 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.797 11.598 6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.903 13.757 7.957 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.827 13.589 8.182 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.244 11.419 8.804 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.465 12.436 9.999 1.00 0.00 H new ATOM 129 N GLU A 10 0.545 14.142 5.027 1.00 0.00 N ATOM 130 CA GLU A 10 0.241 15.190 4.008 1.00 0.00 C ATOM 131 C GLU A 10 -0.269 14.537 2.720 1.00 0.00 C ATOM 132 O GLU A 10 -1.064 15.106 1.999 1.00 0.00 O ATOM 133 CB GLU A 10 1.510 15.990 3.705 1.00 0.00 C ATOM 134 CG GLU A 10 1.958 16.736 4.964 1.00 0.00 C ATOM 135 CD GLU A 10 2.803 15.804 5.835 1.00 0.00 C ATOM 136 OE1 GLU A 10 3.091 14.707 5.387 1.00 0.00 O ATOM 137 OE2 GLU A 10 3.146 16.204 6.936 1.00 0.00 O ATOM 0 H GLU A 10 1.531 14.049 5.270 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.528 15.856 4.400 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.301 15.322 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.322 16.698 2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.536 17.619 4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.089 17.084 5.522 1.00 0.00 H new ATOM 144 N ALA A 11 0.188 13.352 2.416 1.00 0.00 N ATOM 145 CA ALA A 11 -0.267 12.680 1.167 1.00 0.00 C ATOM 146 C ALA A 11 -1.797 12.563 1.175 1.00 0.00 C ATOM 147 O ALA A 11 -2.396 12.277 2.193 1.00 0.00 O ATOM 148 CB ALA A 11 0.353 11.282 1.086 1.00 0.00 C ATOM 0 H ALA A 11 0.855 12.822 2.977 1.00 0.00 H new ATOM 0 HA ALA A 11 0.046 13.267 0.304 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.021 10.789 0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.440 11.366 1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.040 10.695 1.949 1.00 0.00 H new ATOM 154 N PRO A 12 -2.427 12.786 0.047 1.00 0.00 N ATOM 155 CA PRO A 12 -3.908 12.703 -0.065 1.00 0.00 C ATOM 156 C PRO A 12 -4.444 11.362 0.441 1.00 0.00 C ATOM 157 O PRO A 12 -3.762 10.356 0.405 1.00 0.00 O ATOM 158 CB PRO A 12 -4.212 12.850 -1.568 1.00 0.00 C ATOM 159 CG PRO A 12 -2.895 13.010 -2.276 1.00 0.00 C ATOM 160 CD PRO A 12 -1.791 13.144 -1.225 1.00 0.00 C ATOM 0 HA PRO A 12 -4.384 13.474 0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.745 11.975 -1.940 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.853 13.713 -1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.704 12.151 -2.919 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.915 13.890 -2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.954 12.482 -1.447 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.396 14.159 -1.196 1.00 0.00 H new ATOM 168 N VAL A 13 -5.660 11.338 0.910 1.00 0.00 N ATOM 169 CA VAL A 13 -6.239 10.065 1.414 1.00 0.00 C ATOM 170 C VAL A 13 -6.357 9.071 0.256 1.00 0.00 C ATOM 171 O VAL A 13 -6.271 7.871 0.441 1.00 0.00 O ATOM 172 CB VAL A 13 -7.623 10.338 2.001 1.00 0.00 C ATOM 173 CG1 VAL A 13 -7.556 11.553 2.928 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.617 10.613 0.868 1.00 0.00 C ATOM 0 H VAL A 13 -6.278 12.148 0.966 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.594 9.646 2.187 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.952 9.467 2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.544 11.747 3.346 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.852 11.355 3.737 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.224 12.424 2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.604 10.807 1.289 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.288 11.482 0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.668 9.746 0.210 1.00 0.00 H new ATOM 184 N GLU A 14 -6.536 9.559 -0.942 1.00 0.00 N ATOM 185 CA GLU A 14 -6.638 8.639 -2.102 1.00 0.00 C ATOM 186 C GLU A 14 -5.335 7.859 -2.191 1.00 0.00 C ATOM 187 O GLU A 14 -5.312 6.692 -2.527 1.00 0.00 O ATOM 188 CB GLU A 14 -6.845 9.444 -3.386 1.00 0.00 C ATOM 189 CG GLU A 14 -7.092 8.485 -4.553 1.00 0.00 C ATOM 190 CD GLU A 14 -7.205 9.282 -5.854 1.00 0.00 C ATOM 191 OE1 GLU A 14 -7.019 10.487 -5.806 1.00 0.00 O ATOM 192 OE2 GLU A 14 -7.475 8.674 -6.876 1.00 0.00 O ATOM 0 H GLU A 14 -6.615 10.552 -1.163 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.483 7.962 -1.978 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.692 10.121 -3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.969 10.061 -3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.277 7.765 -4.625 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.006 7.916 -4.382 1.00 0.00 H new ATOM 199 N ASP A 15 -4.247 8.504 -1.877 1.00 0.00 N ATOM 200 CA ASP A 15 -2.938 7.813 -1.926 1.00 0.00 C ATOM 201 C ASP A 15 -2.973 6.622 -0.970 1.00 0.00 C ATOM 202 O ASP A 15 -2.464 5.559 -1.265 1.00 0.00 O ATOM 203 CB ASP A 15 -1.831 8.783 -1.505 1.00 0.00 C ATOM 204 CG ASP A 15 -0.464 8.132 -1.730 1.00 0.00 C ATOM 205 OD1 ASP A 15 -0.432 7.037 -2.267 1.00 0.00 O ATOM 206 OD2 ASP A 15 0.527 8.741 -1.361 1.00 0.00 O ATOM 0 H ASP A 15 -4.212 9.482 -1.588 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.739 7.465 -2.940 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.904 9.706 -2.080 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.949 9.051 -0.455 1.00 0.00 H new ATOM 211 N LEU A 16 -3.580 6.792 0.175 1.00 0.00 N ATOM 212 CA LEU A 16 -3.657 5.668 1.148 1.00 0.00 C ATOM 213 C LEU A 16 -4.406 4.503 0.504 1.00 0.00 C ATOM 214 O LEU A 16 -4.039 3.355 0.659 1.00 0.00 O ATOM 215 CB LEU A 16 -4.400 6.130 2.404 1.00 0.00 C ATOM 216 CG LEU A 16 -4.316 5.046 3.483 1.00 0.00 C ATOM 217 CD1 LEU A 16 -4.227 5.705 4.860 1.00 0.00 C ATOM 218 CD2 LEU A 16 -5.570 4.167 3.429 1.00 0.00 C ATOM 0 H LEU A 16 -4.024 7.659 0.476 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.652 5.348 1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.966 7.059 2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.443 6.339 2.165 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.432 4.433 3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.167 4.935 5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.337 6.333 4.906 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.113 6.317 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.508 3.397 4.198 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.453 4.782 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.642 3.696 2.449 1.00 0.00 H new ATOM 230 N ILE A 17 -5.451 4.786 -0.224 1.00 0.00 N ATOM 231 CA ILE A 17 -6.211 3.686 -0.878 1.00 0.00 C ATOM 232 C ILE A 17 -5.279 2.898 -1.796 1.00 0.00 C ATOM 233 O ILE A 17 -5.240 1.683 -1.764 1.00 0.00 O ATOM 234 CB ILE A 17 -7.357 4.268 -1.704 1.00 0.00 C ATOM 235 CG1 ILE A 17 -8.348 4.974 -0.774 1.00 0.00 C ATOM 236 CG2 ILE A 17 -8.063 3.138 -2.456 1.00 0.00 C ATOM 237 CD1 ILE A 17 -9.443 5.645 -1.605 1.00 0.00 C ATOM 0 H ILE A 17 -5.809 5.726 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.616 3.026 -0.111 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.965 4.988 -2.422 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.790 4.255 -0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.829 5.718 -0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.881 3.550 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.353 2.641 -3.117 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.459 2.417 -1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.147 6.147 -0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.993 6.376 -2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.970 4.891 -2.190 1.00 0.00 H new ATOM 249 N ARG A 18 -4.527 3.576 -2.619 1.00 0.00 N ATOM 250 CA ARG A 18 -3.606 2.851 -3.533 1.00 0.00 C ATOM 251 C ARG A 18 -2.620 2.031 -2.705 1.00 0.00 C ATOM 252 O ARG A 18 -2.279 0.919 -3.055 1.00 0.00 O ATOM 253 CB ARG A 18 -2.847 3.847 -4.407 1.00 0.00 C ATOM 254 CG ARG A 18 -3.840 4.609 -5.285 1.00 0.00 C ATOM 255 CD ARG A 18 -3.115 5.148 -6.516 1.00 0.00 C ATOM 256 NE ARG A 18 -2.803 4.013 -7.427 1.00 0.00 N ATOM 257 CZ ARG A 18 -2.118 4.222 -8.517 1.00 0.00 C ATOM 258 NH1 ARG A 18 -2.496 5.149 -9.355 1.00 0.00 N ATOM 259 NH2 ARG A 18 -1.052 3.511 -8.768 1.00 0.00 N ATOM 0 H ARG A 18 -4.511 4.593 -2.697 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.182 2.187 -4.177 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.287 4.543 -3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.121 3.323 -5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.655 3.951 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.285 5.430 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.737 5.883 -7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.198 5.657 -6.220 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.125 3.072 -7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.326 5.708 -9.157 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.962 5.314 -10.208 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.753 2.790 -8.111 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.518 3.676 -9.621 1.00 0.00 H new ATOM 273 N PHE A 19 -2.173 2.558 -1.598 1.00 0.00 N ATOM 274 CA PHE A 19 -1.230 1.782 -0.750 1.00 0.00 C ATOM 275 C PHE A 19 -1.869 0.435 -0.428 1.00 0.00 C ATOM 276 O PHE A 19 -1.230 -0.597 -0.473 1.00 0.00 O ATOM 277 CB PHE A 19 -0.954 2.540 0.549 1.00 0.00 C ATOM 278 CG PHE A 19 -0.044 1.710 1.421 1.00 0.00 C ATOM 279 CD1 PHE A 19 1.334 1.685 1.177 1.00 0.00 C ATOM 280 CD2 PHE A 19 -0.582 0.956 2.471 1.00 0.00 C ATOM 281 CE1 PHE A 19 2.173 0.907 1.984 1.00 0.00 C ATOM 282 CE2 PHE A 19 0.257 0.178 3.277 1.00 0.00 C ATOM 283 CZ PHE A 19 1.635 0.154 3.034 1.00 0.00 C ATOM 0 H PHE A 19 -2.418 3.484 -1.248 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.288 1.637 -1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.491 3.503 0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.889 2.746 1.070 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.750 2.265 0.367 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.645 0.975 2.659 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.236 0.888 1.796 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.159 -0.404 4.086 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.283 -0.445 3.656 1.00 0.00 H new ATOM 293 N TYR A 20 -3.135 0.440 -0.119 1.00 0.00 N ATOM 294 CA TYR A 20 -3.831 -0.837 0.189 1.00 0.00 C ATOM 295 C TYR A 20 -3.747 -1.753 -1.033 1.00 0.00 C ATOM 296 O TYR A 20 -3.572 -2.950 -0.915 1.00 0.00 O ATOM 297 CB TYR A 20 -5.297 -0.546 0.521 1.00 0.00 C ATOM 298 CG TYR A 20 -5.997 -1.827 0.905 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.863 -2.337 2.202 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.784 -2.502 -0.034 1.00 0.00 C ATOM 301 CE1 TYR A 20 -6.517 -3.523 2.559 1.00 0.00 C ATOM 302 CE2 TYR A 20 -7.436 -3.688 0.321 1.00 0.00 C ATOM 303 CZ TYR A 20 -7.303 -4.198 1.618 1.00 0.00 C ATOM 304 OH TYR A 20 -7.948 -5.367 1.969 1.00 0.00 O ATOM 0 H TYR A 20 -3.718 1.275 -0.067 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.361 -1.324 1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.359 0.172 1.338 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.792 -0.094 -0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.255 -1.816 2.927 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.888 -2.107 -1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.415 -3.916 3.560 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.042 -4.210 -0.405 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.452 -5.706 1.200 1.00 0.00 H new ATOM 314 N ASN A 21 -3.870 -1.196 -2.209 1.00 0.00 N ATOM 315 CA ASN A 21 -3.798 -2.032 -3.442 1.00 0.00 C ATOM 316 C ASN A 21 -2.452 -2.761 -3.492 1.00 0.00 C ATOM 317 O ASN A 21 -2.389 -3.953 -3.726 1.00 0.00 O ATOM 318 CB ASN A 21 -3.951 -1.132 -4.676 1.00 0.00 C ATOM 319 CG ASN A 21 -2.571 -0.730 -5.208 1.00 0.00 C ATOM 320 OD1 ASN A 21 -2.267 0.535 -5.311 1.00 0.00 O flip ATOM 321 ND2 ASN A 21 -1.763 -1.577 -5.533 1.00 0.00 N flip ATOM 0 H ASN A 21 -4.017 -0.199 -2.368 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.601 -2.769 -3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.510 -1.656 -5.451 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.524 -0.241 -4.418 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.000 -2.566 -5.453 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.847 -1.299 -5.886 1.00 0.00 H new ATOM 328 N ASP A 22 -1.373 -2.059 -3.267 1.00 0.00 N ATOM 329 CA ASP A 22 -0.042 -2.724 -3.298 1.00 0.00 C ATOM 330 C ASP A 22 -0.016 -3.827 -2.243 1.00 0.00 C ATOM 331 O ASP A 22 0.528 -4.892 -2.455 1.00 0.00 O ATOM 332 CB ASP A 22 1.054 -1.700 -3.000 1.00 0.00 C ATOM 333 CG ASP A 22 1.136 -0.696 -4.150 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.553 -0.964 -5.187 1.00 0.00 O ATOM 335 OD2 ASP A 22 1.781 0.325 -3.974 1.00 0.00 O ATOM 0 H ASP A 22 -1.357 -1.059 -3.064 1.00 0.00 H new ATOM 0 HA ASP A 22 0.133 -3.153 -4.285 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.839 -1.182 -2.065 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.012 -2.203 -2.873 1.00 0.00 H new ATOM 340 N LEU A 23 -0.611 -3.583 -1.107 1.00 0.00 N ATOM 341 CA LEU A 23 -0.631 -4.622 -0.045 1.00 0.00 C ATOM 342 C LEU A 23 -1.321 -5.870 -0.595 1.00 0.00 C ATOM 343 O LEU A 23 -0.922 -6.986 -0.325 1.00 0.00 O ATOM 344 CB LEU A 23 -1.404 -4.100 1.168 1.00 0.00 C ATOM 345 CG LEU A 23 -1.282 -5.098 2.321 1.00 0.00 C ATOM 346 CD1 LEU A 23 0.122 -5.013 2.923 1.00 0.00 C ATOM 347 CD2 LEU A 23 -2.320 -4.765 3.397 1.00 0.00 C ATOM 0 H LEU A 23 -1.083 -2.710 -0.871 1.00 0.00 H new ATOM 0 HA LEU A 23 0.387 -4.864 0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.013 -3.129 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.453 -3.954 0.909 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.457 -6.107 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.209 -5.724 3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.861 -5.250 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.297 -4.004 3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.233 -5.476 4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.146 -3.756 3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.320 -4.826 2.969 1.00 0.00 H new ATOM 359 N GLN A 24 -2.353 -5.687 -1.375 1.00 0.00 N ATOM 360 CA GLN A 24 -3.066 -6.858 -1.954 1.00 0.00 C ATOM 361 C GLN A 24 -2.081 -7.675 -2.790 1.00 0.00 C ATOM 362 O GLN A 24 -2.037 -8.886 -2.708 1.00 0.00 O ATOM 363 CB GLN A 24 -4.210 -6.364 -2.845 1.00 0.00 C ATOM 364 CG GLN A 24 -5.060 -7.552 -3.301 1.00 0.00 C ATOM 365 CD GLN A 24 -6.113 -7.072 -4.303 1.00 0.00 C ATOM 366 OE1 GLN A 24 -5.783 -6.646 -5.392 1.00 0.00 O ATOM 367 NE2 GLN A 24 -7.376 -7.121 -3.978 1.00 0.00 N ATOM 0 H GLN A 24 -2.732 -4.776 -1.635 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.473 -7.479 -1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.828 -5.651 -2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.808 -5.839 -3.711 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.426 -8.312 -3.759 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.545 -8.017 -2.442 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.654 -7.478 -3.064 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.085 -6.802 -4.638 1.00 0.00 H new ATOM 376 N GLN A 25 -1.281 -7.018 -3.585 1.00 0.00 N ATOM 377 CA GLN A 25 -0.286 -7.755 -4.415 1.00 0.00 C ATOM 378 C GLN A 25 0.735 -8.433 -3.501 1.00 0.00 C ATOM 379 O GLN A 25 1.199 -9.523 -3.768 1.00 0.00 O ATOM 380 CB GLN A 25 0.441 -6.774 -5.335 1.00 0.00 C ATOM 381 CG GLN A 25 1.420 -7.544 -6.222 1.00 0.00 C ATOM 382 CD GLN A 25 2.221 -6.559 -7.073 1.00 0.00 C ATOM 383 OE1 GLN A 25 1.870 -5.401 -7.177 1.00 0.00 O ATOM 384 NE2 GLN A 25 3.299 -6.971 -7.683 1.00 0.00 N ATOM 0 H GLN A 25 -1.273 -6.004 -3.696 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.802 -8.506 -5.014 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.278 -6.234 -5.951 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.976 -6.031 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.093 -8.140 -5.606 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.877 -8.238 -6.864 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.594 -7.943 -7.596 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.846 -6.320 -8.247 1.00 0.00 H new ATOM 393 N TYR A 26 1.094 -7.782 -2.429 1.00 0.00 N ATOM 394 CA TYR A 26 2.095 -8.364 -1.492 1.00 0.00 C ATOM 395 C TYR A 26 1.630 -9.730 -0.987 1.00 0.00 C ATOM 396 O TYR A 26 2.381 -10.685 -0.970 1.00 0.00 O ATOM 397 CB TYR A 26 2.262 -7.426 -0.298 1.00 0.00 C ATOM 398 CG TYR A 26 3.098 -8.108 0.754 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.484 -8.203 0.593 1.00 0.00 C ATOM 400 CD2 TYR A 26 2.484 -8.652 1.889 1.00 0.00 C ATOM 401 CE1 TYR A 26 5.259 -8.842 1.568 1.00 0.00 C ATOM 402 CE2 TYR A 26 3.258 -9.291 2.863 1.00 0.00 C ATOM 403 CZ TYR A 26 4.646 -9.385 2.704 1.00 0.00 C ATOM 404 OH TYR A 26 5.410 -10.016 3.665 1.00 0.00 O ATOM 0 H TYR A 26 0.734 -6.866 -2.161 1.00 0.00 H new ATOM 0 HA TYR A 26 3.041 -8.485 -2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.739 -6.498 -0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.287 -7.161 0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.956 -7.784 -0.283 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.414 -8.578 2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.329 -8.916 1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.785 -9.712 3.738 1.00 0.00 H new ATOM 0 HH TYR A 26 4.829 -10.334 4.387 1.00 0.00 H new ATOM 414 N LEU A 27 0.404 -9.830 -0.567 1.00 0.00 N ATOM 415 CA LEU A 27 -0.100 -11.133 -0.056 1.00 0.00 C ATOM 416 C LEU A 27 -0.221 -12.138 -1.205 1.00 0.00 C ATOM 417 O LEU A 27 0.083 -13.305 -1.055 1.00 0.00 O ATOM 418 CB LEU A 27 -1.468 -10.918 0.584 1.00 0.00 C ATOM 419 CG LEU A 27 -1.320 -10.079 1.854 1.00 0.00 C ATOM 420 CD1 LEU A 27 -2.697 -9.873 2.490 1.00 0.00 C ATOM 421 CD2 LEU A 27 -0.408 -10.809 2.844 1.00 0.00 C ATOM 0 H LEU A 27 -0.272 -9.067 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 27 0.598 -11.528 0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.134 -10.416 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.923 -11.879 0.823 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.885 -9.112 1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.594 -9.275 3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.349 -9.356 1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.130 -10.841 2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.302 -10.212 3.750 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.844 -11.776 3.096 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.572 -10.960 2.392 1.00 0.00 H new ATOM 433 N ASN A 28 -0.671 -11.699 -2.350 1.00 0.00 N ATOM 434 CA ASN A 28 -0.819 -12.637 -3.500 1.00 0.00 C ATOM 435 C ASN A 28 0.549 -13.176 -3.923 1.00 0.00 C ATOM 436 O ASN A 28 0.702 -14.347 -4.209 1.00 0.00 O ATOM 437 CB ASN A 28 -1.460 -11.900 -4.678 1.00 0.00 C ATOM 438 CG ASN A 28 -2.877 -11.470 -4.297 1.00 0.00 C ATOM 439 OD1 ASN A 28 -3.147 -11.196 -3.050 1.00 0.00 O flip ATOM 440 ND2 ASN A 28 -3.745 -11.378 -5.142 1.00 0.00 N flip ATOM 0 H ASN A 28 -0.942 -10.734 -2.538 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.451 -13.472 -3.197 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.863 -11.028 -4.944 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.488 -12.547 -5.555 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.533 -11.592 -6.116 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.686 -11.086 -4.877 1.00 0.00 H new ATOM 447 N VAL A 29 1.544 -12.333 -3.972 1.00 0.00 N ATOM 448 CA VAL A 29 2.894 -12.798 -4.382 1.00 0.00 C ATOM 449 C VAL A 29 3.584 -13.497 -3.208 1.00 0.00 C ATOM 450 O VAL A 29 4.383 -14.394 -3.391 1.00 0.00 O ATOM 451 CB VAL A 29 3.721 -11.596 -4.829 1.00 0.00 C ATOM 452 CG1 VAL A 29 2.992 -10.869 -5.960 1.00 0.00 C ATOM 453 CG2 VAL A 29 3.912 -10.640 -3.650 1.00 0.00 C ATOM 0 H VAL A 29 1.477 -11.341 -3.745 1.00 0.00 H new ATOM 0 HA VAL A 29 2.802 -13.506 -5.206 1.00 0.00 H new ATOM 0 HB VAL A 29 4.694 -11.936 -5.182 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.582 -10.010 -6.280 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.855 -11.549 -6.801 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.019 -10.529 -5.606 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.503 -9.782 -3.970 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.939 -10.299 -3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.431 -11.157 -2.843 1.00 0.00 H new ATOM 463 N VAL A 30 3.286 -13.093 -2.003 1.00 0.00 N ATOM 464 CA VAL A 30 3.929 -13.734 -0.822 1.00 0.00 C ATOM 465 C VAL A 30 5.450 -13.643 -0.959 1.00 0.00 C ATOM 466 O VAL A 30 6.026 -12.747 -0.363 1.00 0.00 O ATOM 467 CB VAL A 30 3.509 -15.202 -0.747 1.00 0.00 C ATOM 468 CG1 VAL A 30 4.406 -15.940 0.248 1.00 0.00 C ATOM 469 CG2 VAL A 30 2.054 -15.287 -0.282 1.00 0.00 C ATOM 470 OXT VAL A 30 6.013 -14.471 -1.656 1.00 0.00 O ATOM 0 H VAL A 30 2.625 -12.347 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 30 3.615 -13.221 0.087 1.00 0.00 H new ATOM 0 HB VAL A 30 3.607 -15.661 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.106 -16.987 0.301 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.443 -15.876 -0.080 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.309 -15.484 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.750 -16.332 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.959 -14.829 0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.414 -14.760 -0.990 1.00 0.00 H new TER 480 VAL A 30