USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 63 THR OG1 : rot 26:sc= 0.132 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 74 TYR OH : rot 30:sc= 0 USER MOD Single : A 81 GLN :FLIP amide:sc= -0.101 F(o=-2,f=-0.1) USER MOD Single : A 82 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.812) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.853 -3.965 1.343 1.00 0.00 N ATOM 43 CA THR A 63 -5.266 -5.326 1.195 1.00 0.00 C ATOM 44 C THR A 63 -3.772 -5.198 0.904 1.00 0.00 C ATOM 45 O THR A 63 -3.372 -4.726 -0.142 1.00 0.00 O ATOM 46 CB THR A 63 -5.948 -6.056 0.035 1.00 0.00 C ATOM 47 OG1 THR A 63 -7.348 -6.107 0.266 1.00 0.00 O ATOM 48 CG2 THR A 63 -5.394 -7.478 -0.069 1.00 0.00 C ATOM 0 HA THR A 63 -5.416 -5.890 2.115 1.00 0.00 H new ATOM 0 HB THR A 63 -5.753 -5.523 -0.895 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.613 -5.354 0.834 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.879 -7.998 -0.895 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.319 -7.438 -0.247 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.588 -8.013 0.861 1.00 0.00 H new ATOM 56 N PHE A 64 -2.942 -5.615 1.819 1.00 0.00 N ATOM 57 CA PHE A 64 -1.475 -5.518 1.592 1.00 0.00 C ATOM 58 C PHE A 64 -0.940 -6.887 1.137 1.00 0.00 C ATOM 59 O PHE A 64 -1.279 -7.902 1.714 1.00 0.00 O ATOM 60 CB PHE A 64 -0.783 -5.133 2.902 1.00 0.00 C ATOM 61 CG PHE A 64 -1.378 -3.853 3.439 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.990 -2.625 2.896 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.309 -3.893 4.484 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.531 -1.434 3.395 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.852 -2.703 4.983 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.462 -1.473 4.438 1.00 0.00 C ATOM 0 H PHE A 64 -3.217 -6.019 2.714 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.276 -4.765 0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.898 -5.933 3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.287 -5.005 2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.272 -2.595 2.090 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.608 -4.842 4.905 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.230 -0.486 2.975 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.571 -2.733 5.788 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.880 -0.555 4.823 1.00 0.00 H new ATOM 76 N PRO A 65 -0.098 -6.930 0.129 1.00 0.00 N ATOM 77 CA PRO A 65 0.486 -8.211 -0.358 1.00 0.00 C ATOM 78 C PRO A 65 0.996 -9.095 0.786 1.00 0.00 C ATOM 79 O PRO A 65 1.304 -8.627 1.864 1.00 0.00 O ATOM 80 CB PRO A 65 1.669 -7.767 -1.217 1.00 0.00 C ATOM 81 CG PRO A 65 1.338 -6.392 -1.688 1.00 0.00 C ATOM 82 CD PRO A 65 0.381 -5.780 -0.663 1.00 0.00 C ATOM 0 HA PRO A 65 -0.256 -8.807 -0.889 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.594 -7.770 -0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.816 -8.444 -2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.241 -5.789 -1.779 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.876 -6.424 -2.675 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.888 -5.049 -0.034 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.445 -5.263 -1.151 1.00 0.00 H new ATOM 90 N SER A 66 1.095 -10.371 0.544 1.00 0.00 N ATOM 91 CA SER A 66 1.593 -11.313 1.587 1.00 0.00 C ATOM 92 C SER A 66 3.034 -10.962 1.970 1.00 0.00 C ATOM 93 O SER A 66 3.625 -11.607 2.814 1.00 0.00 O ATOM 94 CB SER A 66 1.560 -12.737 1.032 1.00 0.00 C ATOM 95 OG SER A 66 0.315 -13.340 1.357 1.00 0.00 O ATOM 0 H SER A 66 0.849 -10.809 -0.344 1.00 0.00 H new ATOM 0 HA SER A 66 0.958 -11.236 2.469 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.698 -12.721 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.380 -13.321 1.450 1.00 0.00 H new ATOM 0 HG SER A 66 0.291 -14.253 1.001 1.00 0.00 H new ATOM 101 N ASP A 67 3.610 -9.965 1.351 1.00 0.00 N ATOM 102 CA ASP A 67 5.023 -9.604 1.681 1.00 0.00 C ATOM 103 C ASP A 67 5.145 -8.118 2.051 1.00 0.00 C ATOM 104 O ASP A 67 6.237 -7.590 2.110 1.00 0.00 O ATOM 105 CB ASP A 67 5.910 -9.891 0.467 1.00 0.00 C ATOM 106 CG ASP A 67 5.404 -9.097 -0.739 1.00 0.00 C ATOM 107 OD1 ASP A 67 4.385 -9.480 -1.289 1.00 0.00 O ATOM 108 OD2 ASP A 67 6.043 -8.120 -1.091 1.00 0.00 O ATOM 0 H ASP A 67 3.168 -9.388 0.636 1.00 0.00 H new ATOM 0 HA ASP A 67 5.340 -10.200 2.537 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.943 -9.619 0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.902 -10.958 0.242 1.00 0.00 H new ATOM 113 N ILE A 68 4.053 -7.436 2.301 1.00 0.00 N ATOM 114 CA ILE A 68 4.150 -5.987 2.665 1.00 0.00 C ATOM 115 C ILE A 68 3.699 -5.762 4.109 1.00 0.00 C ATOM 116 O ILE A 68 2.619 -6.147 4.511 1.00 0.00 O ATOM 117 CB ILE A 68 3.264 -5.154 1.735 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.898 -5.055 0.335 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.082 -3.749 2.318 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.300 -4.433 0.409 1.00 0.00 C ATOM 0 H ILE A 68 3.107 -7.816 2.269 1.00 0.00 H new ATOM 0 HA ILE A 68 5.191 -5.680 2.561 1.00 0.00 H new ATOM 0 HB ILE A 68 2.293 -5.641 1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.960 -6.048 -0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.263 -4.452 -0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.451 -3.158 1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.611 -3.820 3.298 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.055 -3.267 2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.725 -4.375 -0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.232 -3.431 0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.939 -5.051 1.039 1.00 0.00 H new ATOM 132 N ASP A 69 4.533 -5.125 4.879 1.00 0.00 N ATOM 133 CA ASP A 69 4.186 -4.842 6.299 1.00 0.00 C ATOM 134 C ASP A 69 3.528 -3.451 6.389 1.00 0.00 C ATOM 135 O ASP A 69 4.155 -2.455 6.089 1.00 0.00 O ATOM 136 CB ASP A 69 5.458 -4.861 7.142 1.00 0.00 C ATOM 137 CG ASP A 69 5.111 -4.552 8.599 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.634 -3.459 8.856 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.329 -5.413 9.436 1.00 0.00 O ATOM 0 H ASP A 69 5.448 -4.785 4.584 1.00 0.00 H new ATOM 0 HA ASP A 69 3.494 -5.599 6.670 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.939 -5.836 7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.169 -4.127 6.763 1.00 0.00 H new ATOM 144 N PRO A 70 2.274 -3.371 6.784 1.00 0.00 N ATOM 145 CA PRO A 70 1.551 -2.068 6.888 1.00 0.00 C ATOM 146 C PRO A 70 2.382 -0.982 7.581 1.00 0.00 C ATOM 147 O PRO A 70 2.315 0.180 7.233 1.00 0.00 O ATOM 148 CB PRO A 70 0.315 -2.398 7.723 1.00 0.00 C ATOM 149 CG PRO A 70 0.068 -3.855 7.519 1.00 0.00 C ATOM 150 CD PRO A 70 1.410 -4.500 7.174 1.00 0.00 C ATOM 0 HA PRO A 70 1.321 -1.665 5.902 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.482 -2.173 8.776 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.543 -1.807 7.403 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.353 -4.303 8.419 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.652 -4.014 6.716 1.00 0.00 H new ATOM 0 HD2 PRO A 70 1.822 -5.039 8.027 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.307 -5.220 6.362 1.00 0.00 H new ATOM 158 N GLN A 71 3.169 -1.352 8.555 1.00 0.00 N ATOM 159 CA GLN A 71 4.007 -0.340 9.266 1.00 0.00 C ATOM 160 C GLN A 71 5.176 0.072 8.367 1.00 0.00 C ATOM 161 O GLN A 71 5.615 1.205 8.394 1.00 0.00 O ATOM 162 CB GLN A 71 4.540 -0.937 10.572 1.00 0.00 C ATOM 163 CG GLN A 71 4.695 0.167 11.620 1.00 0.00 C ATOM 164 CD GLN A 71 5.215 -0.439 12.925 1.00 0.00 C ATOM 165 OE1 GLN A 71 5.206 -1.642 13.096 1.00 0.00 O ATOM 166 NE2 GLN A 71 5.674 0.347 13.862 1.00 0.00 N ATOM 0 H GLN A 71 3.269 -2.310 8.890 1.00 0.00 H new ATOM 0 HA GLN A 71 3.402 0.537 9.497 1.00 0.00 H new ATOM 0 HB2 GLN A 71 3.858 -1.705 10.937 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.500 -1.422 10.396 1.00 0.00 H new ATOM 0 HG2 GLN A 71 5.385 0.930 11.261 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.737 0.658 11.791 1.00 0.00 H new ATOM 0 HE21 GLN A 71 5.683 1.357 13.721 1.00 0.00 H new ATOM 0 HE22 GLN A 71 6.024 -0.049 14.734 1.00 0.00 H new ATOM 175 N VAL A 72 5.674 -0.821 7.564 1.00 0.00 N ATOM 176 CA VAL A 72 6.799 -0.455 6.659 1.00 0.00 C ATOM 177 C VAL A 72 6.221 0.207 5.406 1.00 0.00 C ATOM 178 O VAL A 72 6.890 0.945 4.711 1.00 0.00 O ATOM 179 CB VAL A 72 7.581 -1.712 6.267 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.858 -1.311 5.524 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.958 -2.495 7.529 1.00 0.00 C ATOM 0 H VAL A 72 5.353 -1.787 7.493 1.00 0.00 H new ATOM 0 HA VAL A 72 7.475 0.234 7.166 1.00 0.00 H new ATOM 0 HB VAL A 72 6.962 -2.334 5.621 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.413 -2.207 5.246 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.596 -0.753 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.475 -0.688 6.171 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.515 -3.390 7.249 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.576 -1.870 8.174 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.052 -2.783 8.063 1.00 0.00 H new ATOM 191 N PHE A 73 4.975 -0.055 5.116 1.00 0.00 N ATOM 192 CA PHE A 73 4.327 0.543 3.913 1.00 0.00 C ATOM 193 C PHE A 73 3.927 1.994 4.195 1.00 0.00 C ATOM 194 O PHE A 73 4.334 2.906 3.504 1.00 0.00 O ATOM 195 CB PHE A 73 3.075 -0.275 3.590 1.00 0.00 C ATOM 196 CG PHE A 73 2.440 0.227 2.319 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.056 -0.017 1.087 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.230 0.928 2.369 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.463 0.439 -0.093 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.636 1.384 1.188 1.00 0.00 C ATOM 201 CZ PHE A 73 1.254 1.140 -0.043 1.00 0.00 C ATOM 0 H PHE A 73 4.372 -0.665 5.668 1.00 0.00 H new ATOM 0 HA PHE A 73 5.022 0.530 3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.337 -1.328 3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.364 -0.205 4.413 1.00 0.00 H new ATOM 0 HD1 PHE A 73 3.990 -0.558 1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.755 1.117 3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 73 2.938 0.250 -1.044 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.299 1.924 1.226 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.797 1.493 -0.956 1.00 0.00 H new ATOM 211 N TYR A 74 3.121 2.216 5.198 1.00 0.00 N ATOM 212 CA TYR A 74 2.692 3.611 5.504 1.00 0.00 C ATOM 213 C TYR A 74 3.922 4.479 5.772 1.00 0.00 C ATOM 214 O TYR A 74 3.854 5.692 5.738 1.00 0.00 O ATOM 215 CB TYR A 74 1.768 3.627 6.723 1.00 0.00 C ATOM 216 CG TYR A 74 0.394 3.141 6.330 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.358 3.845 5.380 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.131 1.986 6.921 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.634 3.394 5.024 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.406 1.534 6.564 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.159 2.238 5.616 1.00 0.00 C ATOM 222 OH TYR A 74 -3.417 1.794 5.266 1.00 0.00 O ATOM 0 H TYR A 74 2.743 1.497 5.815 1.00 0.00 H new ATOM 0 HA TYR A 74 2.147 4.010 4.648 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.177 2.992 7.509 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.704 4.636 7.129 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.047 4.736 4.923 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.449 1.443 7.653 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.214 3.937 4.293 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.810 0.642 7.020 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.607 2.047 4.338 1.00 0.00 H new ATOM 232 N GLU A 75 5.051 3.875 6.021 1.00 0.00 N ATOM 233 CA GLU A 75 6.285 4.673 6.269 1.00 0.00 C ATOM 234 C GLU A 75 6.865 5.110 4.924 1.00 0.00 C ATOM 235 O GLU A 75 7.857 5.809 4.858 1.00 0.00 O ATOM 236 CB GLU A 75 7.309 3.808 7.008 1.00 0.00 C ATOM 237 CG GLU A 75 7.246 4.105 8.508 1.00 0.00 C ATOM 238 CD GLU A 75 7.761 2.896 9.290 1.00 0.00 C ATOM 239 OE1 GLU A 75 8.672 2.244 8.803 1.00 0.00 O ATOM 240 OE2 GLU A 75 7.238 2.642 10.362 1.00 0.00 O ATOM 0 H GLU A 75 5.173 2.863 6.064 1.00 0.00 H new ATOM 0 HA GLU A 75 6.048 5.548 6.874 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.106 2.752 6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.311 4.009 6.629 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.846 4.985 8.741 1.00 0.00 H new ATOM 0 HG3 GLU A 75 6.221 4.332 8.802 1.00 0.00 H new ATOM 247 N LEU A 76 6.253 4.697 3.847 1.00 0.00 N ATOM 248 CA LEU A 76 6.764 5.076 2.501 1.00 0.00 C ATOM 249 C LEU A 76 6.093 6.378 2.042 1.00 0.00 C ATOM 250 O LEU A 76 4.973 6.663 2.415 1.00 0.00 O ATOM 251 CB LEU A 76 6.428 3.963 1.507 1.00 0.00 C ATOM 252 CG LEU A 76 7.122 2.669 1.934 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.704 1.535 0.996 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.640 2.857 1.864 1.00 0.00 C ATOM 0 H LEU A 76 5.418 4.111 3.843 1.00 0.00 H new ATOM 0 HA LEU A 76 7.843 5.221 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.349 3.812 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.750 4.247 0.505 1.00 0.00 H new ATOM 0 HG LEU A 76 6.834 2.421 2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.198 0.612 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.623 1.402 1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.993 1.783 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.135 1.935 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.929 3.104 0.843 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.938 3.666 2.531 1.00 0.00 H new ATOM 266 N PRO A 77 6.759 7.161 1.223 1.00 0.00 N ATOM 267 CA PRO A 77 6.184 8.436 0.707 1.00 0.00 C ATOM 268 C PRO A 77 4.813 8.220 0.060 1.00 0.00 C ATOM 269 O PRO A 77 4.477 7.131 -0.360 1.00 0.00 O ATOM 270 CB PRO A 77 7.179 8.924 -0.347 1.00 0.00 C ATOM 271 CG PRO A 77 8.435 8.130 -0.172 1.00 0.00 C ATOM 272 CD PRO A 77 8.122 6.923 0.716 1.00 0.00 C ATOM 0 HA PRO A 77 6.035 9.151 1.516 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.775 8.788 -1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.377 9.989 -0.225 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.814 7.801 -1.140 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.212 8.744 0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.175 5.993 0.150 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.838 6.839 1.534 1.00 0.00 H new ATOM 280 N GLU A 78 4.022 9.255 -0.026 1.00 0.00 N ATOM 281 CA GLU A 78 2.674 9.121 -0.648 1.00 0.00 C ATOM 282 C GLU A 78 2.809 8.740 -2.125 1.00 0.00 C ATOM 283 O GLU A 78 2.160 7.830 -2.600 1.00 0.00 O ATOM 284 CB GLU A 78 1.935 10.456 -0.539 1.00 0.00 C ATOM 285 CG GLU A 78 1.827 10.860 0.933 1.00 0.00 C ATOM 286 CD GLU A 78 2.892 11.910 1.254 1.00 0.00 C ATOM 287 OE1 GLU A 78 2.969 12.889 0.529 1.00 0.00 O ATOM 288 OE2 GLU A 78 3.613 11.719 2.220 1.00 0.00 O ATOM 0 H GLU A 78 4.252 10.191 0.309 1.00 0.00 H new ATOM 0 HA GLU A 78 2.118 8.341 -0.128 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.466 11.225 -1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.941 10.371 -0.978 1.00 0.00 H new ATOM 0 HG2 GLU A 78 0.834 11.259 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.959 9.986 1.571 1.00 0.00 H new ATOM 295 N ALA A 79 3.638 9.430 -2.861 1.00 0.00 N ATOM 296 CA ALA A 79 3.793 9.102 -4.307 1.00 0.00 C ATOM 297 C ALA A 79 4.106 7.611 -4.465 1.00 0.00 C ATOM 298 O ALA A 79 3.679 6.972 -5.409 1.00 0.00 O ATOM 299 CB ALA A 79 4.930 9.934 -4.901 1.00 0.00 C ATOM 0 H ALA A 79 4.212 10.203 -2.525 1.00 0.00 H new ATOM 0 HA ALA A 79 2.866 9.332 -4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.043 9.694 -5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.700 10.994 -4.792 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.858 9.708 -4.377 1.00 0.00 H new ATOM 305 N VAL A 80 4.827 7.046 -3.536 1.00 0.00 N ATOM 306 CA VAL A 80 5.149 5.594 -3.615 1.00 0.00 C ATOM 307 C VAL A 80 3.928 4.798 -3.154 1.00 0.00 C ATOM 308 O VAL A 80 3.625 3.740 -3.669 1.00 0.00 O ATOM 309 CB VAL A 80 6.336 5.286 -2.700 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.466 3.773 -2.523 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.620 5.837 -3.328 1.00 0.00 C ATOM 0 H VAL A 80 5.208 7.530 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 80 5.406 5.322 -4.639 1.00 0.00 H new ATOM 0 HB VAL A 80 6.175 5.753 -1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.312 3.554 -1.871 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.553 3.379 -2.077 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.626 3.305 -3.494 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.466 5.618 -2.677 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.779 5.370 -4.300 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.529 6.916 -3.455 1.00 0.00 H new ATOM 321 N GLN A 81 3.221 5.319 -2.191 1.00 0.00 N ATOM 322 CA GLN A 81 2.006 4.626 -1.682 1.00 0.00 C ATOM 323 C GLN A 81 0.972 4.524 -2.806 1.00 0.00 C ATOM 324 O GLN A 81 0.402 3.478 -3.048 1.00 0.00 O ATOM 325 CB GLN A 81 1.419 5.440 -0.525 1.00 0.00 C ATOM 326 CG GLN A 81 0.241 4.684 0.094 1.00 0.00 C ATOM 327 CD GLN A 81 0.274 4.834 1.618 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.411 4.718 2.251 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 -0.744 5.057 2.241 1.00 0.00 N flip ATOM 0 H GLN A 81 3.435 6.204 -1.731 1.00 0.00 H new ATOM 0 HA GLN A 81 2.267 3.625 -1.337 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.184 5.621 0.230 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.089 6.415 -0.884 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.699 5.072 -0.299 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.290 3.630 -0.178 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.633 5.148 1.749 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.710 5.153 3.256 1.00 0.00 H new ATOM 338 N LYS A 82 0.721 5.608 -3.485 1.00 0.00 N ATOM 339 CA LYS A 82 -0.282 5.596 -4.588 1.00 0.00 C ATOM 340 C LYS A 82 0.167 4.656 -5.709 1.00 0.00 C ATOM 341 O LYS A 82 -0.591 3.826 -6.171 1.00 0.00 O ATOM 342 CB LYS A 82 -0.423 7.012 -5.152 1.00 0.00 C ATOM 343 CG LYS A 82 -1.521 7.766 -4.398 1.00 0.00 C ATOM 344 CD LYS A 82 -1.085 7.990 -2.949 1.00 0.00 C ATOM 345 CE LYS A 82 -2.119 8.863 -2.235 1.00 0.00 C ATOM 346 NZ LYS A 82 -1.660 9.139 -0.845 1.00 0.00 N ATOM 0 H LYS A 82 1.171 6.509 -3.322 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.237 5.248 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.524 7.545 -5.062 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.664 6.967 -6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.717 8.723 -4.882 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.451 7.198 -4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.984 7.033 -2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.107 8.470 -2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -2.257 9.799 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -3.086 8.360 -2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.478 9.141 -0.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -0.989 8.402 -0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.192 10.067 -0.812 1.00 0.00 H new ATOM 360 N GLU A 83 1.382 4.785 -6.166 1.00 0.00 N ATOM 361 CA GLU A 83 1.849 3.902 -7.273 1.00 0.00 C ATOM 362 C GLU A 83 1.749 2.432 -6.850 1.00 0.00 C ATOM 363 O GLU A 83 1.381 1.576 -7.636 1.00 0.00 O ATOM 364 CB GLU A 83 3.299 4.242 -7.627 1.00 0.00 C ATOM 365 CG GLU A 83 3.344 5.590 -8.351 1.00 0.00 C ATOM 366 CD GLU A 83 3.814 5.383 -9.793 1.00 0.00 C ATOM 367 OE1 GLU A 83 3.236 4.547 -10.469 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.741 6.063 -10.196 1.00 0.00 O ATOM 0 H GLU A 83 2.068 5.458 -5.824 1.00 0.00 H new ATOM 0 HA GLU A 83 1.218 4.063 -8.147 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.906 4.282 -6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.723 3.462 -8.260 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.357 6.052 -8.342 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.019 6.271 -7.832 1.00 0.00 H new ATOM 375 N LEU A 84 2.059 2.122 -5.621 1.00 0.00 N ATOM 376 CA LEU A 84 1.961 0.700 -5.187 1.00 0.00 C ATOM 377 C LEU A 84 0.487 0.322 -5.038 1.00 0.00 C ATOM 378 O LEU A 84 0.089 -0.782 -5.351 1.00 0.00 O ATOM 379 CB LEU A 84 2.700 0.505 -3.859 1.00 0.00 C ATOM 380 CG LEU A 84 4.204 0.679 -4.084 1.00 0.00 C ATOM 381 CD1 LEU A 84 4.944 0.595 -2.748 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.715 -0.425 -5.015 1.00 0.00 C ATOM 0 H LEU A 84 2.371 2.781 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 84 2.423 0.056 -5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.345 1.227 -3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.494 -0.487 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 84 4.385 1.654 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.014 0.720 -2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.587 1.382 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.760 -0.377 -2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.786 -0.300 -5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.527 -1.399 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.196 -0.363 -5.972 1.00 0.00 H new ATOM 394 N LEU A 85 -0.335 1.229 -4.582 1.00 0.00 N ATOM 395 CA LEU A 85 -1.783 0.902 -4.446 1.00 0.00 C ATOM 396 C LEU A 85 -2.385 0.759 -5.845 1.00 0.00 C ATOM 397 O LEU A 85 -3.237 -0.075 -6.081 1.00 0.00 O ATOM 398 CB LEU A 85 -2.509 2.016 -3.682 1.00 0.00 C ATOM 399 CG LEU A 85 -2.203 1.913 -2.185 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.574 3.229 -1.497 1.00 0.00 C ATOM 401 CD2 LEU A 85 -3.019 0.774 -1.563 1.00 0.00 C ATOM 0 H LEU A 85 -0.070 2.173 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.897 -0.029 -3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.196 2.990 -4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.584 1.940 -3.848 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.140 1.712 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.356 3.156 -0.431 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.993 4.043 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.637 3.426 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.796 0.706 -0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.082 0.971 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.759 -0.167 -2.048 1.00 0.00 H new ATOM 413 N ALA A 86 -1.948 1.561 -6.781 1.00 0.00 N ATOM 414 CA ALA A 86 -2.496 1.456 -8.163 1.00 0.00 C ATOM 415 C ALA A 86 -2.135 0.086 -8.739 1.00 0.00 C ATOM 416 O ALA A 86 -2.888 -0.504 -9.488 1.00 0.00 O ATOM 417 CB ALA A 86 -1.896 2.558 -9.040 1.00 0.00 C ATOM 0 H ALA A 86 -1.238 2.281 -6.648 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.580 1.571 -8.139 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.298 2.479 -10.050 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.150 3.533 -8.624 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.812 2.448 -9.072 1.00 0.00 H new ATOM 423 N GLU A 87 -0.994 -0.436 -8.375 1.00 0.00 N ATOM 424 CA GLU A 87 -0.599 -1.782 -8.882 1.00 0.00 C ATOM 425 C GLU A 87 -1.398 -2.849 -8.127 1.00 0.00 C ATOM 426 O GLU A 87 -1.815 -3.843 -8.690 1.00 0.00 O ATOM 427 CB GLU A 87 0.900 -2.003 -8.664 1.00 0.00 C ATOM 428 CG GLU A 87 1.299 -3.375 -9.211 1.00 0.00 C ATOM 429 CD GLU A 87 2.820 -3.444 -9.351 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.357 -2.689 -10.146 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.423 -4.251 -8.663 1.00 0.00 O ATOM 0 H GLU A 87 -0.321 0.009 -7.751 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.810 -1.849 -9.949 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.470 -1.220 -9.164 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.137 -1.940 -7.602 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.948 -4.161 -8.542 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.826 -3.545 -10.178 1.00 0.00 H new ATOM 438 N TRP A 88 -1.639 -2.637 -6.860 1.00 0.00 N ATOM 439 CA TRP A 88 -2.431 -3.627 -6.077 1.00 0.00 C ATOM 440 C TRP A 88 -3.857 -3.652 -6.625 1.00 0.00 C ATOM 441 O TRP A 88 -4.471 -4.691 -6.755 1.00 0.00 O ATOM 442 CB TRP A 88 -2.483 -3.206 -4.607 1.00 0.00 C ATOM 443 CG TRP A 88 -1.108 -3.168 -4.016 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.035 -3.575 -4.625 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.718 -2.695 -2.694 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.094 -3.386 -3.752 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.679 -2.843 -2.555 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.438 -2.159 -1.612 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.342 -2.472 -1.386 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.773 -1.782 -0.432 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.615 -1.938 -0.321 1.00 0.00 C ATOM 0 H TRP A 88 -1.322 -1.822 -6.335 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.967 -4.610 -6.159 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.948 -2.224 -4.522 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.106 -3.903 -4.046 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.107 -3.979 -5.624 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.063 -3.620 -3.969 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.508 -2.036 -1.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.412 -2.597 -1.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.335 -1.370 0.393 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.121 -1.646 0.587 1.00 0.00 H new ATOM 462 N LYS A 89 -4.385 -2.502 -6.939 1.00 0.00 N ATOM 463 CA LYS A 89 -5.772 -2.422 -7.474 1.00 0.00 C ATOM 464 C LYS A 89 -5.820 -2.956 -8.906 1.00 0.00 C ATOM 465 O LYS A 89 -6.793 -3.562 -9.312 1.00 0.00 O ATOM 466 CB LYS A 89 -6.228 -0.964 -7.472 1.00 0.00 C ATOM 467 CG LYS A 89 -7.686 -0.886 -7.927 1.00 0.00 C ATOM 468 CD LYS A 89 -8.150 0.570 -7.903 1.00 0.00 C ATOM 469 CE LYS A 89 -9.612 0.649 -8.352 1.00 0.00 C ATOM 470 NZ LYS A 89 -10.391 1.447 -7.365 1.00 0.00 N ATOM 0 H LYS A 89 -3.909 -1.605 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.429 -3.024 -6.846 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.124 -0.541 -6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.597 -0.373 -8.136 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.787 -1.294 -8.933 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.315 -1.490 -7.273 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.045 0.980 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.524 1.173 -8.560 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.676 1.108 -9.339 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.032 -0.353 -8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.384 1.501 -7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.339 0.991 -6.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.995 2.407 -7.304 1.00 0.00 H new