USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -143:sc= 0 (180deg=-0.00488) USER MOD Single : A 5 THR OG1 : rot -21:sc= 0.817 USER MOD Single : A 7 GLN : amide:sc= -0.518 X(o=-0.52,f=-0.071) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 20 GLN : amide:sc=-0.00137 X(o=-0.0014,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.632 -1.626 -2.190 1.00 0.00 N ATOM 2 CA GLY A 1 1.508 -0.880 -3.075 1.00 0.00 C ATOM 3 C GLY A 1 1.987 0.418 -2.456 1.00 0.00 C ATOM 4 O GLY A 1 1.184 1.225 -1.989 1.00 0.00 O ATOM 0 H1 GLY A 1 0.332 -2.505 -2.658 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.140 -1.858 -1.313 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.205 -1.051 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.370 -1.496 -3.333 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.982 -0.663 -4.005 1.00 0.00 H new ATOM 10 N ALA A 2 3.301 0.620 -2.451 1.00 0.00 N ATOM 11 CA ALA A 2 3.886 1.829 -1.885 1.00 0.00 C ATOM 12 C ALA A 2 3.267 3.079 -2.502 1.00 0.00 C ATOM 13 O ALA A 2 3.146 4.112 -1.844 1.00 0.00 O ATOM 14 CB ALA A 2 5.394 1.830 -2.087 1.00 0.00 C ATOM 0 H ALA A 2 3.980 -0.038 -2.833 1.00 0.00 H new ATOM 0 HA ALA A 2 3.674 1.840 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.818 2.739 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.828 0.960 -1.594 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.618 1.792 -3.153 1.00 0.00 H new ATOM 20 N MET A 3 2.877 2.978 -3.768 1.00 0.00 N ATOM 21 CA MET A 3 2.270 4.101 -4.473 1.00 0.00 C ATOM 22 C MET A 3 1.083 4.655 -3.692 1.00 0.00 C ATOM 23 O MET A 3 0.772 5.842 -3.776 1.00 0.00 O ATOM 24 CB MET A 3 1.821 3.671 -5.871 1.00 0.00 C ATOM 25 CG MET A 3 0.599 2.766 -5.865 1.00 0.00 C ATOM 26 SD MET A 3 0.207 2.118 -7.501 1.00 0.00 S ATOM 27 CE MET A 3 -0.544 3.555 -8.263 1.00 0.00 C ATOM 0 H MET A 3 2.970 2.130 -4.327 1.00 0.00 H new ATOM 0 HA MET A 3 3.019 4.887 -4.567 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.602 4.560 -6.463 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.644 3.154 -6.365 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.770 1.935 -5.181 1.00 0.00 H new ATOM 0 HG3 MET A 3 -0.258 3.321 -5.484 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.367 3.239 -8.904 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.923 4.221 -7.488 1.00 0.00 H new ATOM 0 HE3 MET A 3 0.201 4.081 -8.861 1.00 0.00 H new ATOM 37 N ALA A 4 0.422 3.786 -2.933 1.00 0.00 N ATOM 38 CA ALA A 4 -0.730 4.189 -2.136 1.00 0.00 C ATOM 39 C ALA A 4 -0.399 5.396 -1.264 1.00 0.00 C ATOM 40 O ALA A 4 -1.089 6.415 -1.308 1.00 0.00 O ATOM 41 CB ALA A 4 -1.208 3.030 -1.276 1.00 0.00 C ATOM 0 H ALA A 4 0.665 2.799 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.531 4.475 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.069 3.345 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.493 2.195 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.405 2.717 -0.608 1.00 0.00 H new ATOM 47 N THR A 5 0.661 5.275 -0.471 1.00 0.00 N ATOM 48 CA THR A 5 1.082 6.354 0.412 1.00 0.00 C ATOM 49 C THR A 5 1.513 7.581 -0.384 1.00 0.00 C ATOM 50 O THR A 5 1.347 8.714 0.066 1.00 0.00 O ATOM 51 CB THR A 5 2.244 5.914 1.323 1.00 0.00 C ATOM 52 OG1 THR A 5 3.314 5.385 0.532 1.00 0.00 O ATOM 53 CG2 THR A 5 1.780 4.866 2.324 1.00 0.00 C ATOM 0 H THR A 5 1.244 4.439 -0.423 1.00 0.00 H new ATOM 0 HA THR A 5 0.221 6.609 1.030 1.00 0.00 H new ATOM 0 HB THR A 5 2.596 6.787 1.872 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.968 5.107 -0.342 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.617 4.571 2.956 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.986 5.282 2.944 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.404 3.994 1.789 1.00 0.00 H new ATOM 61 N ARG A 6 2.065 7.346 -1.570 1.00 0.00 N ATOM 62 CA ARG A 6 2.520 8.432 -2.430 1.00 0.00 C ATOM 63 C ARG A 6 1.415 9.465 -2.631 1.00 0.00 C ATOM 64 O ARG A 6 1.577 10.636 -2.288 1.00 0.00 O ATOM 65 CB ARG A 6 2.974 7.884 -3.784 1.00 0.00 C ATOM 66 CG ARG A 6 4.225 8.557 -4.325 1.00 0.00 C ATOM 67 CD ARG A 6 5.101 7.574 -5.085 1.00 0.00 C ATOM 68 NE ARG A 6 5.538 6.464 -4.242 1.00 0.00 N ATOM 69 CZ ARG A 6 6.030 5.327 -4.720 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.148 5.151 -6.029 1.00 0.00 N ATOM 71 NH2 ARG A 6 6.406 4.364 -3.889 1.00 0.00 N ATOM 0 H ARG A 6 2.208 6.413 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 6 3.365 8.919 -1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.159 6.814 -3.690 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.166 8.005 -4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.942 9.378 -4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.792 8.990 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.550 7.184 -5.941 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.974 8.095 -5.479 1.00 0.00 H new ATOM 0 HE ARG A 6 5.461 6.568 -3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.861 5.890 -6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.526 4.277 -6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.317 4.496 -2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.784 3.491 -4.257 1.00 0.00 H new ATOM 85 N GLN A 7 0.293 9.022 -3.190 1.00 0.00 N ATOM 86 CA GLN A 7 -0.838 9.909 -3.439 1.00 0.00 C ATOM 87 C GLN A 7 -1.478 10.353 -2.128 1.00 0.00 C ATOM 88 O GLN A 7 -2.078 11.426 -2.052 1.00 0.00 O ATOM 89 CB GLN A 7 -1.877 9.210 -4.317 1.00 0.00 C ATOM 90 CG GLN A 7 -2.829 10.169 -5.013 1.00 0.00 C ATOM 91 CD GLN A 7 -2.179 10.898 -6.173 1.00 0.00 C ATOM 92 OE1 GLN A 7 -2.274 10.469 -7.323 1.00 0.00 O ATOM 93 NE2 GLN A 7 -1.512 12.008 -5.876 1.00 0.00 N ATOM 0 H GLN A 7 0.143 8.055 -3.479 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.469 10.792 -3.960 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.362 8.612 -5.069 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.455 8.520 -3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.695 9.616 -5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.197 10.898 -4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.459 12.328 -4.909 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.053 12.541 -6.615 1.00 0.00 H new ATOM 102 N ALA A 8 -1.348 9.522 -1.099 1.00 0.00 N ATOM 103 CA ALA A 8 -1.913 9.831 0.208 1.00 0.00 C ATOM 104 C ALA A 8 -1.290 11.095 0.791 1.00 0.00 C ATOM 105 O ALA A 8 -1.941 11.836 1.528 1.00 0.00 O ATOM 106 CB ALA A 8 -1.718 8.658 1.158 1.00 0.00 C ATOM 0 H ALA A 8 -0.856 8.630 -1.146 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.981 10.009 0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.145 8.903 2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.216 7.776 0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.653 8.454 1.270 1.00 0.00 H new ATOM 112 N ARG A 9 -0.027 11.335 0.456 1.00 0.00 N ATOM 113 CA ARG A 9 0.684 12.509 0.948 1.00 0.00 C ATOM 114 C ARG A 9 0.084 13.789 0.373 1.00 0.00 C ATOM 115 O ARG A 9 0.072 14.830 1.029 1.00 0.00 O ATOM 116 CB ARG A 9 2.168 12.422 0.586 1.00 0.00 C ATOM 117 CG ARG A 9 3.065 13.252 1.490 1.00 0.00 C ATOM 118 CD ARG A 9 3.145 12.661 2.889 1.00 0.00 C ATOM 119 NE ARG A 9 4.208 13.275 3.682 1.00 0.00 N ATOM 120 CZ ARG A 9 5.490 12.945 3.573 1.00 0.00 C ATOM 121 NH1 ARG A 9 5.867 12.013 2.708 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.398 13.549 4.329 1.00 0.00 N ATOM 0 H ARG A 9 0.525 10.732 -0.154 1.00 0.00 H new ATOM 0 HA ARG A 9 0.582 12.536 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.484 11.380 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.302 12.750 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.065 13.308 1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.684 14.272 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.190 12.798 3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.318 11.587 2.820 1.00 0.00 H new ATOM 0 HE ARG A 9 3.951 13.996 4.356 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.172 11.548 2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.852 11.762 2.626 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.112 14.267 4.994 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.382 13.295 4.245 1.00 0.00 H new ATOM 136 N ARG A 10 -0.413 13.702 -0.857 1.00 0.00 N ATOM 137 CA ARG A 10 -1.014 14.853 -1.521 1.00 0.00 C ATOM 138 C ARG A 10 -2.369 15.190 -0.906 1.00 0.00 C ATOM 139 O ARG A 10 -2.778 16.350 -0.878 1.00 0.00 O ATOM 140 CB ARG A 10 -1.174 14.579 -3.017 1.00 0.00 C ATOM 141 CG ARG A 10 -1.721 15.763 -3.798 1.00 0.00 C ATOM 142 CD ARG A 10 -1.733 15.486 -5.294 1.00 0.00 C ATOM 143 NE ARG A 10 -2.306 16.595 -6.051 1.00 0.00 N ATOM 144 CZ ARG A 10 -2.210 16.711 -7.371 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.567 15.791 -8.076 1.00 0.00 N ATOM 146 NH2 ARG A 10 -2.759 17.750 -7.988 1.00 0.00 N ATOM 0 H ARG A 10 -0.411 12.847 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.351 15.707 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.206 14.297 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.840 13.726 -3.152 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.733 15.987 -3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.115 16.646 -3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.715 15.301 -5.637 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.305 14.579 -5.490 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.807 17.320 -5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.144 14.991 -7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.495 15.883 -9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.255 18.460 -7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.685 17.839 -9.001 1.00 0.00 H new ATOM 160 N ASN A 11 -3.061 14.167 -0.416 1.00 0.00 N ATOM 161 CA ASN A 11 -4.371 14.354 0.197 1.00 0.00 C ATOM 162 C ASN A 11 -4.233 14.752 1.664 1.00 0.00 C ATOM 163 O ASN A 11 -5.089 15.448 2.211 1.00 0.00 O ATOM 164 CB ASN A 11 -5.199 13.073 0.081 1.00 0.00 C ATOM 165 CG ASN A 11 -5.254 12.547 -1.340 1.00 0.00 C ATOM 166 OD1 ASN A 11 -5.456 13.306 -2.288 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.073 11.240 -1.495 1.00 0.00 N ATOM 0 H ASN A 11 -2.737 13.200 -0.431 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.881 15.158 -0.333 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.774 12.309 0.732 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.212 13.265 0.434 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.099 10.829 -2.428 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.908 10.648 -0.681 1.00 0.00 H new ATOM 174 N ARG A 12 -3.151 14.306 2.293 1.00 0.00 N ATOM 175 CA ARG A 12 -2.902 14.615 3.696 1.00 0.00 C ATOM 176 C ARG A 12 -2.987 16.118 3.945 1.00 0.00 C ATOM 177 O ARG A 12 -3.699 16.570 4.843 1.00 0.00 O ATOM 178 CB ARG A 12 -1.527 14.095 4.118 1.00 0.00 C ATOM 179 CG ARG A 12 -1.455 13.679 5.578 1.00 0.00 C ATOM 180 CD ARG A 12 -0.471 12.538 5.785 1.00 0.00 C ATOM 181 NE ARG A 12 0.129 12.566 7.116 1.00 0.00 N ATOM 182 CZ ARG A 12 0.987 11.652 7.555 1.00 0.00 C ATOM 183 NH1 ARG A 12 1.344 10.643 6.772 1.00 0.00 N ATOM 184 NH2 ARG A 12 1.491 11.747 8.779 1.00 0.00 N ATOM 0 H ARG A 12 -2.433 13.730 1.854 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.669 14.121 4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.263 13.242 3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.783 14.869 3.932 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.157 14.533 6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.444 13.374 5.920 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.983 11.587 5.638 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.315 12.596 5.032 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.125 13.329 7.743 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.960 10.568 5.830 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.003 9.942 7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.220 12.522 9.384 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.150 11.045 9.115 1.00 0.00 H new ATOM 198 N ARG A 13 -2.257 16.888 3.145 1.00 0.00 N ATOM 199 CA ARG A 13 -2.248 18.339 3.279 1.00 0.00 C ATOM 200 C ARG A 13 -3.598 18.930 2.881 1.00 0.00 C ATOM 201 O ARG A 13 -4.052 19.914 3.464 1.00 0.00 O ATOM 202 CB ARG A 13 -1.140 18.946 2.417 1.00 0.00 C ATOM 203 CG ARG A 13 -1.326 18.707 0.928 1.00 0.00 C ATOM 204 CD ARG A 13 0.010 18.638 0.204 1.00 0.00 C ATOM 205 NE ARG A 13 0.653 19.946 0.115 1.00 0.00 N ATOM 206 CZ ARG A 13 1.942 20.115 -0.159 1.00 0.00 C ATOM 207 NH1 ARG A 13 2.721 19.063 -0.371 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.453 21.337 -0.222 1.00 0.00 N ATOM 0 H ARG A 13 -1.664 16.530 2.396 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.058 18.581 4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.095 20.019 2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.181 18.529 2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.874 17.777 0.773 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.931 19.508 0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.670 17.945 0.726 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.142 18.240 -0.799 1.00 0.00 H new ATOM 0 HE ARG A 13 0.081 20.776 0.272 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.331 18.122 -0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.710 19.195 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.856 22.148 -0.060 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.443 21.466 -0.432 1.00 0.00 H new ATOM 222 N ARG A 14 -4.232 18.323 1.883 1.00 0.00 N ATOM 223 CA ARG A 14 -5.528 18.790 1.406 1.00 0.00 C ATOM 224 C ARG A 14 -6.564 18.758 2.526 1.00 0.00 C ATOM 225 O ARG A 14 -7.509 19.547 2.534 1.00 0.00 O ATOM 226 CB ARG A 14 -6.003 17.930 0.233 1.00 0.00 C ATOM 227 CG ARG A 14 -5.505 18.415 -1.118 1.00 0.00 C ATOM 228 CD ARG A 14 -6.351 17.863 -2.255 1.00 0.00 C ATOM 229 NE ARG A 14 -7.648 18.527 -2.346 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.806 19.774 -2.774 1.00 0.00 C ATOM 231 NH1 ARG A 14 -6.754 20.488 -3.150 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.019 20.310 -2.828 1.00 0.00 N ATOM 0 H ARG A 14 -3.869 17.507 1.389 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.414 19.821 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.669 16.904 0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.093 17.912 0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.525 19.505 -1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.467 18.111 -1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.815 17.984 -3.197 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.501 16.793 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.478 18.005 -2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.820 20.080 -3.111 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.879 21.446 -3.478 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.831 19.764 -2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.139 21.268 -3.157 1.00 0.00 H new ATOM 246 N ARG A 15 -6.379 17.840 3.470 1.00 0.00 N ATOM 247 CA ARG A 15 -7.298 17.704 4.593 1.00 0.00 C ATOM 248 C ARG A 15 -7.492 19.041 5.302 1.00 0.00 C ATOM 249 O ARG A 15 -8.592 19.363 5.751 1.00 0.00 O ATOM 250 CB ARG A 15 -6.776 16.660 5.583 1.00 0.00 C ATOM 251 CG ARG A 15 -7.870 16.004 6.410 1.00 0.00 C ATOM 252 CD ARG A 15 -8.460 14.798 5.695 1.00 0.00 C ATOM 253 NE ARG A 15 -9.568 15.170 4.819 1.00 0.00 N ATOM 254 CZ ARG A 15 -10.338 14.286 4.194 1.00 0.00 C ATOM 255 NH1 ARG A 15 -10.123 12.987 4.349 1.00 0.00 N ATOM 256 NH2 ARG A 15 -11.327 14.702 3.412 1.00 0.00 N ATOM 0 H ARG A 15 -5.601 17.180 3.479 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.262 17.376 4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.236 15.889 5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.060 17.134 6.254 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.464 15.695 7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.658 16.729 6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.683 14.308 5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.808 14.074 6.432 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.761 16.162 4.680 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.365 12.664 4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.716 12.311 3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.496 15.701 3.291 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.918 14.023 2.932 1.00 0.00 H new ATOM 270 N TRP A 16 -6.417 19.814 5.399 1.00 0.00 N ATOM 271 CA TRP A 16 -6.469 21.116 6.055 1.00 0.00 C ATOM 272 C TRP A 16 -7.596 21.969 5.483 1.00 0.00 C ATOM 273 O TRP A 16 -8.431 22.488 6.224 1.00 0.00 O ATOM 274 CB TRP A 16 -5.132 21.843 5.897 1.00 0.00 C ATOM 275 CG TRP A 16 -4.064 21.328 6.813 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.962 20.066 7.326 1.00 0.00 C ATOM 277 CD2 TRP A 16 -2.948 22.064 7.327 1.00 0.00 C ATOM 278 NE1 TRP A 16 -2.850 19.973 8.128 1.00 0.00 N ATOM 279 CE2 TRP A 16 -2.211 21.185 8.144 1.00 0.00 C ATOM 280 CE3 TRP A 16 -2.500 23.378 7.176 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -1.052 21.580 8.806 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -1.349 23.770 7.834 1.00 0.00 C ATOM 283 CH2 TRP A 16 -0.635 22.873 8.640 1.00 0.00 C ATOM 0 H TRP A 16 -5.499 19.563 5.032 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.664 20.954 7.115 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.794 21.746 4.865 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.280 22.906 6.085 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.654 19.260 7.130 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.549 19.138 8.630 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.043 24.076 6.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.501 20.891 9.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.994 24.784 7.725 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.262 23.209 9.140 1.00 0.00 H new ATOM 294 N ARG A 17 -7.614 22.109 4.161 1.00 0.00 N ATOM 295 CA ARG A 17 -8.639 22.901 3.491 1.00 0.00 C ATOM 296 C ARG A 17 -10.032 22.359 3.800 1.00 0.00 C ATOM 297 O ARG A 17 -10.919 23.104 4.215 1.00 0.00 O ATOM 298 CB ARG A 17 -8.404 22.903 1.979 1.00 0.00 C ATOM 299 CG ARG A 17 -8.897 24.164 1.289 1.00 0.00 C ATOM 300 CD ARG A 17 -10.351 24.035 0.864 1.00 0.00 C ATOM 301 NE ARG A 17 -10.915 25.315 0.445 1.00 0.00 N ATOM 302 CZ ARG A 17 -11.281 26.270 1.294 1.00 0.00 C ATOM 303 NH1 ARG A 17 -11.142 26.089 2.600 1.00 0.00 N ATOM 304 NH2 ARG A 17 -11.786 27.408 0.836 1.00 0.00 N ATOM 0 H ARG A 17 -6.931 21.685 3.533 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.575 23.924 3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.338 22.786 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.904 22.040 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.788 25.015 1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.278 24.367 0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.427 23.320 0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.936 23.635 1.692 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.035 25.486 -0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.753 25.215 2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.424 26.823 3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.894 27.551 -0.168 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.067 28.140 1.488 1.00 0.00 H new ATOM 318 N GLU A 18 -10.215 21.059 3.593 1.00 0.00 N ATOM 319 CA GLU A 18 -11.500 20.419 3.848 1.00 0.00 C ATOM 320 C GLU A 18 -11.995 20.734 5.257 1.00 0.00 C ATOM 321 O GLU A 18 -13.170 21.041 5.459 1.00 0.00 O ATOM 322 CB GLU A 18 -11.387 18.905 3.662 1.00 0.00 C ATOM 323 CG GLU A 18 -11.490 18.460 2.213 1.00 0.00 C ATOM 324 CD GLU A 18 -12.925 18.384 1.727 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.842 18.498 2.567 1.00 0.00 O ATOM 326 OE2 GLU A 18 -13.130 18.211 0.508 1.00 0.00 O ATOM 0 H GLU A 18 -9.490 20.429 3.250 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.221 20.813 3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.434 18.568 4.070 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.172 18.417 4.240 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.933 19.154 1.583 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.021 17.482 2.103 1.00 0.00 H new ATOM 333 N ARG A 19 -11.090 20.655 6.227 1.00 0.00 N ATOM 334 CA ARG A 19 -11.434 20.930 7.617 1.00 0.00 C ATOM 335 C ARG A 19 -11.797 22.400 7.807 1.00 0.00 C ATOM 336 O ARG A 19 -12.779 22.725 8.474 1.00 0.00 O ATOM 337 CB ARG A 19 -10.268 20.559 8.535 1.00 0.00 C ATOM 338 CG ARG A 19 -10.701 20.155 9.935 1.00 0.00 C ATOM 339 CD ARG A 19 -11.081 18.684 9.998 1.00 0.00 C ATOM 340 NE ARG A 19 -12.005 18.403 11.094 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.549 17.211 11.309 1.00 0.00 C ATOM 342 NH1 ARG A 19 -12.263 16.193 10.509 1.00 0.00 N ATOM 343 NH2 ARG A 19 -13.381 17.034 12.328 1.00 0.00 N ATOM 0 H ARG A 19 -10.113 20.403 6.076 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.301 20.323 7.878 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.709 19.738 8.085 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.587 21.407 8.605 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.892 20.353 10.639 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.550 20.765 10.245 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.538 18.387 9.054 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.181 18.082 10.120 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.245 19.164 11.729 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.623 16.324 9.725 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.683 15.279 10.677 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.603 17.814 12.947 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.798 16.118 12.492 1.00 0.00 H new ATOM 357 N GLN A 20 -10.998 23.283 7.216 1.00 0.00 N ATOM 358 CA GLN A 20 -11.235 24.717 7.321 1.00 0.00 C ATOM 359 C GLN A 20 -12.609 25.084 6.770 1.00 0.00 C ATOM 360 O GLN A 20 -13.202 26.086 7.169 1.00 0.00 O ATOM 361 CB GLN A 20 -10.149 25.492 6.573 1.00 0.00 C ATOM 362 CG GLN A 20 -9.859 26.861 7.167 1.00 0.00 C ATOM 363 CD GLN A 20 -8.828 26.809 8.278 1.00 0.00 C ATOM 364 OE1 GLN A 20 -9.150 27.007 9.449 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.579 26.540 7.914 1.00 0.00 N ATOM 0 H GLN A 20 -10.181 23.030 6.660 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.203 24.988 8.376 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.231 24.904 6.571 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.452 25.613 5.533 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.506 27.527 6.380 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.784 27.288 7.555 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.357 26.382 6.931 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.842 26.491 8.618 1.00 0.00 H new ATOM 374 N ARG A 21 -13.109 24.266 5.849 1.00 0.00 N ATOM 375 CA ARG A 21 -14.413 24.506 5.241 1.00 0.00 C ATOM 376 C ARG A 21 -15.483 24.703 6.311 1.00 0.00 C ATOM 377 O ARG A 21 -16.460 25.420 6.100 1.00 0.00 O ATOM 378 CB ARG A 21 -14.796 23.338 4.330 1.00 0.00 C ATOM 379 CG ARG A 21 -15.720 23.734 3.189 1.00 0.00 C ATOM 380 CD ARG A 21 -16.386 22.519 2.565 1.00 0.00 C ATOM 381 NE ARG A 21 -16.775 22.760 1.178 1.00 0.00 N ATOM 382 CZ ARG A 21 -17.781 23.552 0.824 1.00 0.00 C ATOM 383 NH1 ARG A 21 -18.496 24.176 1.750 1.00 0.00 N ATOM 384 NH2 ARG A 21 -18.074 23.721 -0.460 1.00 0.00 N ATOM 0 H ARG A 21 -12.631 23.432 5.508 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.347 25.417 4.645 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.889 22.898 3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.280 22.566 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.483 24.419 3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.152 24.270 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.704 21.670 2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.267 22.250 3.147 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.245 22.295 0.441 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.274 24.049 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -19.268 24.783 1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -17.526 23.243 -1.175 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.847 24.329 -0.731 1.00 0.00 H new ATOM 398 N ALA A 22 -15.291 24.060 7.458 1.00 0.00 N ATOM 399 CA ALA A 22 -16.239 24.166 8.560 1.00 0.00 C ATOM 400 C ALA A 22 -16.254 25.578 9.138 1.00 0.00 C ATOM 401 O ALA A 22 -17.309 26.099 9.500 1.00 0.00 O ATOM 402 CB ALA A 22 -15.902 23.154 9.645 1.00 0.00 C ATOM 0 H ALA A 22 -14.488 23.461 7.648 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.234 23.949 8.172 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.618 23.244 10.462 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.949 22.147 9.231 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.897 23.345 10.021 1.00 0.00 H new ATOM 408 N ALA A 23 -15.078 26.191 9.221 1.00 0.00 N ATOM 409 CA ALA A 23 -14.958 27.543 9.753 1.00 0.00 C ATOM 410 C ALA A 23 -15.228 28.584 8.672 1.00 0.00 C ATOM 411 O ALA A 23 -16.066 29.469 8.845 1.00 0.00 O ATOM 412 CB ALA A 23 -13.576 27.751 10.355 1.00 0.00 C ATOM 0 H ALA A 23 -14.195 25.773 8.927 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.707 27.668 10.535 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.499 28.765 10.749 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.419 27.035 11.162 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.818 27.602 9.586 1.00 0.00 H new ATOM 418 N ALA A 24 -14.513 28.473 7.557 1.00 0.00 N ATOM 419 CA ALA A 24 -14.678 29.405 6.448 1.00 0.00 C ATOM 420 C ALA A 24 -16.102 29.365 5.905 1.00 0.00 C ATOM 421 O ALA A 24 -16.679 30.400 5.573 1.00 0.00 O ATOM 422 CB ALA A 24 -13.680 29.091 5.343 1.00 0.00 C ATOM 0 H ALA A 24 -13.814 27.747 7.398 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.487 30.412 6.820 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.814 29.794 4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.666 29.178 5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.844 28.076 4.982 1.00 0.00 H new ATOM 428 N ALA A 25 -16.663 28.164 5.816 1.00 0.00 N ATOM 429 CA ALA A 25 -18.021 27.990 5.314 1.00 0.00 C ATOM 430 C ALA A 25 -18.952 27.486 6.412 1.00 0.00 C ATOM 431 O ALA A 25 -18.755 26.399 6.955 1.00 0.00 O ATOM 432 CB ALA A 25 -18.028 27.031 4.132 1.00 0.00 C ATOM 0 H ALA A 25 -16.198 27.297 6.085 1.00 0.00 H new ATOM 0 HA ALA A 25 -18.386 28.962 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -19.048 26.910 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.403 27.432 3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.638 26.063 4.447 1.00 0.00 H new ATOM 438 N ARG A 26 -19.965 28.284 6.734 1.00 0.00 N ATOM 439 CA ARG A 26 -20.925 27.919 7.769 1.00 0.00 C ATOM 440 C ARG A 26 -21.971 26.951 7.223 1.00 0.00 C ATOM 441 O ARG A 26 -22.770 27.309 6.358 1.00 0.00 O ATOM 442 CB ARG A 26 -21.611 29.170 8.321 1.00 0.00 C ATOM 443 CG ARG A 26 -20.642 30.201 8.877 1.00 0.00 C ATOM 444 CD ARG A 26 -19.950 29.694 10.132 1.00 0.00 C ATOM 445 NE ARG A 26 -20.854 29.657 11.279 1.00 0.00 N ATOM 446 CZ ARG A 26 -20.463 29.360 12.513 1.00 0.00 C ATOM 447 NH1 ARG A 26 -19.192 29.076 12.760 1.00 0.00 N ATOM 448 NH2 ARG A 26 -21.345 29.347 13.505 1.00 0.00 N ATOM 449 OXT ARG A 26 -22.028 25.795 7.637 1.00 0.00 O ATOM 0 H ARG A 26 -20.142 29.187 6.293 1.00 0.00 H new ATOM 0 HA ARG A 26 -20.383 27.424 8.575 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -22.202 29.629 7.529 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -22.306 28.876 9.107 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.895 30.445 8.121 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -21.179 31.122 9.103 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -19.555 28.695 9.949 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -19.099 30.336 10.361 1.00 0.00 H new ATOM 0 HE ARG A 26 -21.839 29.871 11.124 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -18.511 29.085 12.001 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -18.895 28.848 13.709 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -22.324 29.565 13.320 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -21.044 29.119 14.452 1.00 0.00 H new TER 463 ARG A 26