USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 65 GLN : amide:sc= -11.6! C(o=-12!,f=-4.6!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.088 X(o=-0.088,f=-0.022) USER MOD Single : A 76 CYS SG : rot 135:sc= 1.23 USER MOD Single : A 78 HIS : no HE2:sc= -4.77 K(o=-4.8,f=-10!) USER MOD Single : A 79 SER OG : rot -44:sc= 0.975 USER MOD Single : A 84 THR OG1 : rot 72:sc= 1.06 USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.913 3.934 1.102 1.00 0.00 N ATOM 2 CA ALA A 59 4.439 3.751 1.253 1.00 0.00 C ATOM 3 C ALA A 59 3.737 3.835 -0.116 1.00 0.00 C ATOM 4 O ALA A 59 2.584 4.217 -0.207 1.00 0.00 O ATOM 5 CB ALA A 59 3.878 4.843 2.187 1.00 0.00 C ATOM 0 HA ALA A 59 4.252 2.766 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.802 4.710 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.355 4.767 3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.080 5.826 1.760 1.00 0.00 H new ATOM 13 N ILE A 60 4.432 3.474 -1.164 1.00 0.00 N ATOM 14 CA ILE A 60 3.797 3.540 -2.521 1.00 0.00 C ATOM 15 C ILE A 60 2.467 2.791 -2.521 1.00 0.00 C ATOM 16 O ILE A 60 1.514 3.196 -3.169 1.00 0.00 O ATOM 17 CB ILE A 60 4.817 2.949 -3.557 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.301 3.096 -5.014 1.00 0.00 C ATOM 19 CG2 ILE A 60 5.142 1.467 -3.282 1.00 0.00 C ATOM 20 CD1 ILE A 60 4.253 4.589 -5.411 1.00 0.00 C ATOM 0 H ILE A 60 5.396 3.141 -1.144 1.00 0.00 H new ATOM 0 HA ILE A 60 3.569 4.569 -2.797 1.00 0.00 H new ATOM 0 HB ILE A 60 5.732 3.530 -3.439 1.00 0.00 H new ATOM 0 HG12 ILE A 60 4.953 2.551 -5.696 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.308 2.656 -5.103 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.852 1.106 -4.026 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.577 1.368 -2.288 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.227 0.877 -3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 60 3.890 4.682 -6.435 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.582 5.123 -4.738 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.253 5.017 -5.341 1.00 0.00 H new ATOM 32 N ILE A 61 2.431 1.728 -1.761 1.00 0.00 N ATOM 33 CA ILE A 61 1.200 0.925 -1.686 1.00 0.00 C ATOM 34 C ILE A 61 0.060 1.603 -0.919 1.00 0.00 C ATOM 35 O ILE A 61 -0.945 0.996 -0.606 1.00 0.00 O ATOM 36 CB ILE A 61 1.513 -0.446 -1.042 1.00 0.00 C ATOM 37 CG1 ILE A 61 2.584 -0.369 0.068 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.853 -1.488 -2.142 1.00 0.00 C ATOM 39 CD1 ILE A 61 4.004 -0.575 -0.494 1.00 0.00 C ATOM 0 H ILE A 61 3.208 1.390 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 61 0.851 0.804 -2.712 1.00 0.00 H new ATOM 0 HB ILE A 61 0.613 -0.782 -0.527 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.526 0.600 0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.379 -1.126 0.825 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.072 -2.449 -1.677 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.003 -1.596 -2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.723 -1.151 -2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 61 4.729 -0.514 0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 61 4.070 -1.555 -0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.219 0.198 -1.232 1.00 0.00 H new ATOM 51 N ARG A 62 0.248 2.858 -0.634 1.00 0.00 N ATOM 52 CA ARG A 62 -0.769 3.662 0.093 1.00 0.00 C ATOM 53 C ARG A 62 -0.856 5.004 -0.593 1.00 0.00 C ATOM 54 O ARG A 62 -1.925 5.571 -0.695 1.00 0.00 O ATOM 55 CB ARG A 62 -0.340 3.797 1.585 1.00 0.00 C ATOM 56 CG ARG A 62 -1.263 2.916 2.470 1.00 0.00 C ATOM 57 CD ARG A 62 -0.739 2.918 3.931 1.00 0.00 C ATOM 58 NE ARG A 62 -1.777 2.392 4.880 1.00 0.00 N ATOM 59 CZ ARG A 62 -2.389 1.253 4.695 1.00 0.00 C ATOM 60 NH1 ARG A 62 -3.414 1.205 3.893 1.00 0.00 N ATOM 61 NH2 ARG A 62 -1.955 0.200 5.326 1.00 0.00 N ATOM 0 H ARG A 62 1.091 3.376 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.751 3.189 0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.699 3.489 1.705 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.402 4.839 1.900 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.284 3.296 2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.290 1.897 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 62 0.162 2.308 3.998 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -0.459 3.932 4.219 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.014 2.947 5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.730 2.051 3.418 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.901 0.322 3.740 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.152 0.275 5.950 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.418 -0.699 5.196 1.00 0.00 H new ATOM 75 N ILE A 63 0.247 5.495 -1.071 1.00 0.00 N ATOM 76 CA ILE A 63 0.221 6.792 -1.753 1.00 0.00 C ATOM 77 C ILE A 63 -0.622 6.731 -3.043 1.00 0.00 C ATOM 78 O ILE A 63 -1.451 7.591 -3.281 1.00 0.00 O ATOM 79 CB ILE A 63 1.690 7.133 -1.980 1.00 0.00 C ATOM 80 CG1 ILE A 63 2.264 7.484 -0.563 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.848 8.230 -3.018 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.302 8.584 -0.619 1.00 0.00 C ATOM 0 H ILE A 63 1.162 5.047 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.265 7.576 -1.172 1.00 0.00 H new ATOM 0 HB ILE A 63 2.256 6.303 -2.403 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.448 7.791 0.091 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.708 6.591 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.907 8.450 -3.157 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.419 7.900 -3.964 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.332 9.129 -2.679 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.668 8.790 0.387 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.133 8.269 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.853 9.487 -1.034 1.00 0.00 H new ATOM 94 N LEU A 64 -0.407 5.714 -3.841 1.00 0.00 N ATOM 95 CA LEU A 64 -1.204 5.625 -5.110 1.00 0.00 C ATOM 96 C LEU A 64 -2.677 5.329 -4.836 1.00 0.00 C ATOM 97 O LEU A 64 -3.573 5.783 -5.526 1.00 0.00 O ATOM 98 CB LEU A 64 -0.657 4.498 -6.016 1.00 0.00 C ATOM 99 CG LEU A 64 0.867 4.626 -6.267 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.282 3.488 -7.221 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.221 5.988 -6.915 1.00 0.00 C ATOM 0 H LEU A 64 0.263 4.962 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.115 6.593 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.866 3.532 -5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.182 4.517 -6.971 1.00 0.00 H new ATOM 0 HG LEU A 64 1.395 4.562 -5.316 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.352 3.550 -7.418 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.053 2.526 -6.762 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.734 3.582 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.297 6.045 -7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.704 6.082 -7.870 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.911 6.797 -6.254 1.00 0.00 H new ATOM 113 N GLN A 65 -2.869 4.575 -3.796 1.00 0.00 N ATOM 114 CA GLN A 65 -4.228 4.158 -3.374 1.00 0.00 C ATOM 115 C GLN A 65 -5.193 5.324 -3.233 1.00 0.00 C ATOM 116 O GLN A 65 -6.386 5.136 -3.347 1.00 0.00 O ATOM 117 CB GLN A 65 -4.037 3.370 -2.061 1.00 0.00 C ATOM 118 CG GLN A 65 -3.395 1.961 -2.360 1.00 0.00 C ATOM 119 CD GLN A 65 -2.220 2.025 -3.353 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.291 1.490 -4.439 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.129 2.665 -3.046 1.00 0.00 N ATOM 0 H GLN A 65 -2.118 4.221 -3.204 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.697 3.536 -4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.397 3.932 -1.381 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.998 3.242 -1.562 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.048 1.522 -1.425 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.162 1.297 -2.758 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.045 3.123 -2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.358 2.708 -3.713 1.00 0.00 H new ATOM 130 N GLN A 66 -4.683 6.502 -3.005 1.00 0.00 N ATOM 131 CA GLN A 66 -5.581 7.667 -2.860 1.00 0.00 C ATOM 132 C GLN A 66 -6.189 8.048 -4.220 1.00 0.00 C ATOM 133 O GLN A 66 -7.316 8.499 -4.316 1.00 0.00 O ATOM 134 CB GLN A 66 -4.740 8.791 -2.286 1.00 0.00 C ATOM 135 CG GLN A 66 -4.236 8.397 -0.878 1.00 0.00 C ATOM 136 CD GLN A 66 -3.752 9.660 -0.171 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.413 10.167 0.707 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.626 10.219 -0.504 1.00 0.00 N ATOM 0 H GLN A 66 -3.687 6.702 -2.914 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.420 7.447 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.894 8.996 -2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.329 9.706 -2.229 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.036 7.925 -0.307 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.427 7.671 -0.954 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.052 9.810 -1.241 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.317 11.067 -0.028 1.00 0.00 H new ATOM 147 N LEU A 67 -5.419 7.832 -5.249 1.00 0.00 N ATOM 148 CA LEU A 67 -5.904 8.173 -6.616 1.00 0.00 C ATOM 149 C LEU A 67 -6.855 7.071 -7.029 1.00 0.00 C ATOM 150 O LEU A 67 -7.928 7.294 -7.560 1.00 0.00 O ATOM 151 CB LEU A 67 -4.731 8.246 -7.610 1.00 0.00 C ATOM 152 CG LEU A 67 -3.815 9.445 -7.252 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.764 9.054 -6.189 1.00 0.00 C ATOM 154 CD2 LEU A 67 -3.128 9.961 -8.527 1.00 0.00 C ATOM 0 H LEU A 67 -4.480 7.436 -5.204 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.395 9.146 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.159 7.318 -7.581 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -5.109 8.356 -8.626 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.430 10.237 -6.825 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.139 9.917 -5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.270 8.723 -5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.141 8.246 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.484 10.804 -8.277 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.528 9.163 -8.966 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.884 10.282 -9.243 1.00 0.00 H new ATOM 166 N LEU A 68 -6.408 5.878 -6.747 1.00 0.00 N ATOM 167 CA LEU A 68 -7.243 4.692 -7.097 1.00 0.00 C ATOM 168 C LEU A 68 -8.522 4.789 -6.285 1.00 0.00 C ATOM 169 O LEU A 68 -9.584 4.408 -6.738 1.00 0.00 O ATOM 170 CB LEU A 68 -6.490 3.390 -6.735 1.00 0.00 C ATOM 171 CG LEU A 68 -5.038 3.394 -7.282 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.351 2.058 -6.931 1.00 0.00 C ATOM 173 CD2 LEU A 68 -5.016 3.585 -8.812 1.00 0.00 C ATOM 0 H LEU A 68 -5.516 5.673 -6.297 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.460 4.674 -8.165 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.470 3.271 -5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.029 2.534 -7.140 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.506 4.226 -6.821 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.331 2.061 -7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.330 1.933 -5.848 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.906 1.234 -7.381 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.984 3.583 -9.164 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.563 2.771 -9.288 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.485 4.536 -9.067 1.00 0.00 H new ATOM 185 N PHE A 69 -8.356 5.312 -5.098 1.00 0.00 N ATOM 186 CA PHE A 69 -9.524 5.476 -4.183 1.00 0.00 C ATOM 187 C PHE A 69 -10.538 6.262 -4.972 1.00 0.00 C ATOM 188 O PHE A 69 -11.642 5.814 -5.174 1.00 0.00 O ATOM 189 CB PHE A 69 -9.101 6.249 -2.903 1.00 0.00 C ATOM 190 CG PHE A 69 -10.297 6.533 -1.975 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.718 5.590 -1.059 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.956 7.749 -2.036 1.00 0.00 C ATOM 193 CE1 PHE A 69 -11.778 5.856 -0.216 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.017 8.018 -1.193 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.426 7.070 -0.282 1.00 0.00 C ATOM 0 H PHE A 69 -7.463 5.632 -4.723 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.926 4.518 -3.853 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.352 5.671 -2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.632 7.191 -3.187 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.214 4.637 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.638 8.495 -2.750 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.100 5.111 0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.524 8.970 -1.248 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.254 7.278 0.380 1.00 0.00 H new ATOM 205 N ILE A 70 -10.116 7.405 -5.417 1.00 0.00 N ATOM 206 CA ILE A 70 -11.005 8.293 -6.209 1.00 0.00 C ATOM 207 C ILE A 70 -11.503 7.680 -7.511 1.00 0.00 C ATOM 208 O ILE A 70 -12.659 7.812 -7.867 1.00 0.00 O ATOM 209 CB ILE A 70 -10.238 9.588 -6.460 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.097 10.211 -5.035 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.031 10.518 -7.420 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.764 11.663 -5.119 1.00 0.00 C ATOM 0 H ILE A 70 -9.176 7.770 -5.264 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.916 8.471 -5.637 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.272 9.432 -6.941 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -11.027 10.079 -4.482 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.319 9.687 -4.480 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.467 11.436 -7.586 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.187 10.011 -8.372 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.997 10.761 -6.976 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.671 12.074 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.821 11.790 -5.651 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.556 12.188 -5.654 1.00 0.00 H new ATOM 224 N HIS A 71 -10.619 7.014 -8.188 1.00 0.00 N ATOM 225 CA HIS A 71 -11.017 6.386 -9.484 1.00 0.00 C ATOM 226 C HIS A 71 -11.993 5.233 -9.289 1.00 0.00 C ATOM 227 O HIS A 71 -12.844 4.995 -10.125 1.00 0.00 O ATOM 228 CB HIS A 71 -9.750 5.884 -10.202 1.00 0.00 C ATOM 229 CG HIS A 71 -8.791 7.055 -10.481 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.517 6.873 -10.673 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.090 8.396 -10.570 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.103 8.097 -10.867 1.00 0.00 C ATOM 233 NE2 HIS A 71 -7.992 9.056 -10.819 1.00 0.00 N ATOM 0 H HIS A 71 -9.648 6.874 -7.910 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.526 7.139 -10.086 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.250 5.134 -9.589 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.024 5.399 -11.139 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.072 8.830 -10.453 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.062 8.310 -11.060 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -7.861 10.060 -10.944 1.00 0.00 H new ATOM 241 N PHE A 72 -11.869 4.546 -8.188 1.00 0.00 N ATOM 242 CA PHE A 72 -12.772 3.397 -7.916 1.00 0.00 C ATOM 243 C PHE A 72 -14.020 3.960 -7.266 1.00 0.00 C ATOM 244 O PHE A 72 -15.122 3.499 -7.501 1.00 0.00 O ATOM 245 CB PHE A 72 -12.046 2.423 -6.972 1.00 0.00 C ATOM 246 CG PHE A 72 -12.827 1.105 -6.808 1.00 0.00 C ATOM 247 CD1 PHE A 72 -13.865 0.993 -5.899 1.00 0.00 C ATOM 248 CD2 PHE A 72 -12.489 0.001 -7.568 1.00 0.00 C ATOM 249 CE1 PHE A 72 -14.547 -0.201 -5.757 1.00 0.00 C ATOM 250 CE2 PHE A 72 -13.170 -1.192 -7.427 1.00 0.00 C ATOM 251 CZ PHE A 72 -14.201 -1.297 -6.520 1.00 0.00 C ATOM 0 H PHE A 72 -11.177 4.733 -7.462 1.00 0.00 H new ATOM 0 HA PHE A 72 -13.042 2.857 -8.824 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -11.051 2.211 -7.362 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.913 2.892 -5.997 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -14.144 1.845 -5.296 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -11.682 0.072 -8.282 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -15.355 -0.276 -5.045 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -12.893 -2.045 -8.029 1.00 0.00 H new ATOM 0 HZ PHE A 72 -14.734 -2.229 -6.407 1.00 0.00 H new ATOM 261 N ARG A 73 -13.775 4.970 -6.467 1.00 0.00 N ATOM 262 CA ARG A 73 -14.895 5.623 -5.752 1.00 0.00 C ATOM 263 C ARG A 73 -15.809 6.200 -6.818 1.00 0.00 C ATOM 264 O ARG A 73 -16.924 5.753 -6.982 1.00 0.00 O ATOM 265 CB ARG A 73 -14.389 6.771 -4.829 1.00 0.00 C ATOM 266 CG ARG A 73 -15.433 7.089 -3.737 1.00 0.00 C ATOM 267 CD ARG A 73 -15.526 5.900 -2.743 1.00 0.00 C ATOM 268 NE ARG A 73 -14.147 5.593 -2.244 1.00 0.00 N ATOM 269 CZ ARG A 73 -13.665 4.383 -2.311 1.00 0.00 C ATOM 270 NH1 ARG A 73 -14.007 3.523 -1.396 1.00 0.00 N ATOM 271 NH2 ARG A 73 -12.858 4.080 -3.285 1.00 0.00 N ATOM 0 H ARG A 73 -12.851 5.362 -6.285 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.408 4.900 -5.118 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.446 6.483 -4.365 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.193 7.663 -5.423 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.153 7.999 -3.206 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.406 7.272 -4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -16.183 6.152 -1.911 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.955 5.027 -3.235 1.00 0.00 H new ATOM 0 HE ARG A 73 -13.578 6.340 -1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -14.640 3.801 -0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -13.642 2.571 -1.429 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -12.612 4.784 -3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -12.472 3.138 -3.353 1.00 0.00 H new ATOM 285 N ILE A 74 -15.301 7.178 -7.523 1.00 0.00 N ATOM 286 CA ILE A 74 -16.103 7.825 -8.603 1.00 0.00 C ATOM 287 C ILE A 74 -16.501 6.750 -9.615 1.00 0.00 C ATOM 288 O ILE A 74 -17.638 6.681 -10.042 1.00 0.00 O ATOM 289 CB ILE A 74 -15.237 8.928 -9.278 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.900 10.008 -8.210 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.017 9.557 -10.461 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.063 11.147 -8.822 1.00 0.00 C ATOM 0 H ILE A 74 -14.363 7.557 -7.396 1.00 0.00 H new ATOM 0 HA ILE A 74 -17.004 8.288 -8.201 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.314 8.500 -9.669 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.822 10.413 -7.794 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.352 9.551 -7.386 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.406 10.329 -10.930 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.252 8.785 -11.194 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.942 10.001 -10.092 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.841 11.888 -8.054 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.131 10.742 -9.216 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.624 11.617 -9.629 1.00 0.00 H new ATOM 304 N GLY A 75 -15.549 5.930 -9.976 1.00 0.00 N ATOM 305 CA GLY A 75 -15.833 4.842 -10.963 1.00 0.00 C ATOM 306 C GLY A 75 -17.109 4.069 -10.616 1.00 0.00 C ATOM 307 O GLY A 75 -18.009 3.949 -11.429 1.00 0.00 O ATOM 0 H GLY A 75 -14.589 5.965 -9.632 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.930 5.273 -11.959 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.989 4.153 -10.995 1.00 0.00 H new ATOM 311 N CYS A 76 -17.182 3.567 -9.412 1.00 0.00 N ATOM 312 CA CYS A 76 -18.405 2.795 -9.026 1.00 0.00 C ATOM 313 C CYS A 76 -19.665 3.618 -8.821 1.00 0.00 C ATOM 314 O CYS A 76 -20.740 3.096 -8.585 1.00 0.00 O ATOM 315 CB CYS A 76 -18.077 2.000 -7.753 1.00 0.00 C ATOM 316 SG CYS A 76 -16.791 0.733 -7.891 1.00 0.00 S ATOM 0 H CYS A 76 -16.466 3.653 -8.691 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.645 2.149 -9.870 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.776 2.706 -6.979 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.992 1.519 -7.407 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.987 0.819 -6.873 1.00 0.00 H new ATOM 322 N ARG A 77 -19.508 4.893 -8.931 1.00 0.00 N ATOM 323 CA ARG A 77 -20.693 5.788 -8.745 1.00 0.00 C ATOM 324 C ARG A 77 -21.449 5.994 -10.045 1.00 0.00 C ATOM 325 O ARG A 77 -22.602 6.373 -10.027 1.00 0.00 O ATOM 326 CB ARG A 77 -20.239 7.159 -8.193 1.00 0.00 C ATOM 327 CG ARG A 77 -19.796 7.072 -6.703 1.00 0.00 C ATOM 328 CD ARG A 77 -20.991 6.822 -5.748 1.00 0.00 C ATOM 329 NE ARG A 77 -21.390 5.378 -5.787 1.00 0.00 N ATOM 330 CZ ARG A 77 -22.639 5.040 -5.949 1.00 0.00 C ATOM 331 NH1 ARG A 77 -23.544 5.659 -5.249 1.00 0.00 N ATOM 332 NH2 ARG A 77 -22.940 4.100 -6.802 1.00 0.00 N ATOM 0 H ARG A 77 -18.627 5.363 -9.139 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.363 5.304 -8.034 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.412 7.536 -8.795 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -21.055 7.876 -8.287 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -19.068 6.269 -6.589 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -19.295 7.998 -6.420 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -20.719 7.104 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -21.835 7.448 -6.038 1.00 0.00 H new ATOM 0 HE ARG A 77 -20.679 4.654 -5.686 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -23.269 6.390 -4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -24.528 5.414 -5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -22.202 3.638 -7.333 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -23.913 3.827 -6.937 1.00 0.00 H new ATOM 346 N HIS A 78 -20.803 5.742 -11.152 1.00 0.00 N ATOM 347 CA HIS A 78 -21.525 5.933 -12.447 1.00 0.00 C ATOM 348 C HIS A 78 -22.623 4.846 -12.569 1.00 0.00 C ATOM 349 O HIS A 78 -23.706 5.110 -13.049 1.00 0.00 O ATOM 350 CB HIS A 78 -20.480 5.845 -13.610 1.00 0.00 C ATOM 351 CG HIS A 78 -20.582 4.516 -14.357 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.256 4.403 -15.464 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.024 3.317 -14.000 1.00 0.00 C ATOM 354 CE1 HIS A 78 -21.081 3.137 -15.738 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.356 2.435 -14.903 1.00 0.00 N ATOM 0 H HIS A 78 -19.837 5.422 -11.219 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.011 6.907 -12.496 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -20.640 6.668 -14.307 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.474 5.960 -13.206 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.779 5.111 -15.979 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.417 3.134 -13.126 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.517 2.688 -16.618 1.00 0.00 H new ATOM 363 N SER A 79 -22.306 3.649 -12.136 1.00 0.00 N ATOM 364 CA SER A 79 -23.297 2.518 -12.202 1.00 0.00 C ATOM 365 C SER A 79 -22.769 1.280 -11.444 1.00 0.00 C ATOM 366 O SER A 79 -23.008 0.154 -11.840 1.00 0.00 O ATOM 367 CB SER A 79 -23.562 2.165 -13.703 1.00 0.00 C ATOM 368 OG SER A 79 -24.577 1.163 -13.688 1.00 0.00 O ATOM 0 H SER A 79 -21.400 3.402 -11.737 1.00 0.00 H new ATOM 0 HA SER A 79 -24.228 2.827 -11.726 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.887 3.043 -14.261 1.00 0.00 H new ATOM 0 HB3 SER A 79 -22.656 1.798 -14.185 1.00 0.00 H new ATOM 0 HG SER A 79 -24.374 0.502 -12.994 1.00 0.00 H new ATOM 374 N ARG A 80 -22.064 1.520 -10.369 1.00 0.00 N ATOM 375 CA ARG A 80 -21.487 0.424 -9.528 1.00 0.00 C ATOM 376 C ARG A 80 -20.818 -0.727 -10.304 1.00 0.00 C ATOM 377 O ARG A 80 -21.184 -1.890 -10.274 1.00 0.00 O ATOM 378 CB ARG A 80 -22.637 -0.100 -8.597 1.00 0.00 C ATOM 379 CG ARG A 80 -22.158 -1.233 -7.639 1.00 0.00 C ATOM 380 CD ARG A 80 -20.852 -0.866 -6.900 1.00 0.00 C ATOM 381 NE ARG A 80 -20.422 -2.063 -6.117 1.00 0.00 N ATOM 382 CZ ARG A 80 -19.566 -1.932 -5.143 1.00 0.00 C ATOM 383 NH1 ARG A 80 -18.345 -1.565 -5.401 1.00 0.00 N ATOM 384 NH2 ARG A 80 -19.970 -2.175 -3.933 1.00 0.00 N ATOM 0 H ARG A 80 -21.857 2.459 -10.028 1.00 0.00 H new ATOM 0 HA ARG A 80 -20.660 0.846 -8.957 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.029 0.729 -8.007 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -23.458 -0.470 -9.211 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -22.939 -1.442 -6.908 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -22.004 -2.148 -8.211 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -20.079 -0.576 -7.611 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -21.013 -0.014 -6.239 1.00 0.00 H new ATOM 0 HE ARG A 80 -20.798 -2.983 -6.345 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -18.060 -1.381 -6.363 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -17.672 -1.461 -4.641 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -20.935 -2.460 -3.765 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -19.322 -2.081 -3.151 1.00 0.00 H new ATOM 398 N ILE A 81 -19.786 -0.333 -11.000 1.00 0.00 N ATOM 399 CA ILE A 81 -19.004 -1.312 -11.812 1.00 0.00 C ATOM 400 C ILE A 81 -18.501 -2.464 -10.946 1.00 0.00 C ATOM 401 O ILE A 81 -18.044 -3.457 -11.461 1.00 0.00 O ATOM 402 CB ILE A 81 -17.819 -0.538 -12.495 1.00 0.00 C ATOM 403 CG1 ILE A 81 -18.379 0.441 -13.563 1.00 0.00 C ATOM 404 CG2 ILE A 81 -16.775 -1.481 -13.160 1.00 0.00 C ATOM 405 CD1 ILE A 81 -19.023 -0.308 -14.762 1.00 0.00 C ATOM 0 H ILE A 81 -19.449 0.629 -11.042 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.638 -1.758 -12.578 1.00 0.00 H new ATOM 0 HB ILE A 81 -17.303 0.006 -11.704 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -19.121 1.093 -13.103 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -17.574 1.080 -13.926 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -15.983 -0.885 -13.613 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -16.346 -2.139 -12.405 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -17.263 -2.080 -13.929 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -19.401 0.417 -15.483 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -18.275 -0.940 -15.240 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -19.846 -0.927 -14.405 1.00 0.00 H new ATOM 417 N GLY A 82 -18.591 -2.346 -9.654 1.00 0.00 N ATOM 418 CA GLY A 82 -18.114 -3.459 -8.760 1.00 0.00 C ATOM 419 C GLY A 82 -18.753 -4.762 -9.267 1.00 0.00 C ATOM 420 O GLY A 82 -18.194 -5.838 -9.212 1.00 0.00 O ATOM 0 H GLY A 82 -18.972 -1.533 -9.169 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -17.027 -3.531 -8.783 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -18.399 -3.269 -7.725 1.00 0.00 H new ATOM 424 N VAL A 83 -19.939 -4.592 -9.779 1.00 0.00 N ATOM 425 CA VAL A 83 -20.743 -5.708 -10.332 1.00 0.00 C ATOM 426 C VAL A 83 -20.167 -6.197 -11.686 1.00 0.00 C ATOM 427 O VAL A 83 -20.835 -6.882 -12.432 1.00 0.00 O ATOM 428 CB VAL A 83 -22.194 -5.132 -10.403 1.00 0.00 C ATOM 429 CG1 VAL A 83 -23.207 -6.125 -10.993 1.00 0.00 C ATOM 430 CG2 VAL A 83 -22.662 -4.834 -8.957 1.00 0.00 C ATOM 0 H VAL A 83 -20.400 -3.684 -9.837 1.00 0.00 H new ATOM 0 HA VAL A 83 -20.727 -6.611 -9.721 1.00 0.00 H new ATOM 0 HB VAL A 83 -22.159 -4.249 -11.042 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -24.195 -5.666 -11.016 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -22.907 -6.391 -12.007 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -23.238 -7.023 -10.376 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -23.674 -4.430 -8.978 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -22.651 -5.755 -8.374 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -21.991 -4.107 -8.500 1.00 0.00 H new ATOM 440 N THR A 84 -18.938 -5.849 -11.998 1.00 0.00 N ATOM 441 CA THR A 84 -18.331 -6.309 -13.298 1.00 0.00 C ATOM 442 C THR A 84 -18.421 -7.849 -13.336 1.00 0.00 C ATOM 443 O THR A 84 -18.442 -8.443 -14.393 1.00 0.00 O ATOM 444 CB THR A 84 -16.826 -5.894 -13.398 1.00 0.00 C ATOM 445 OG1 THR A 84 -16.754 -4.475 -13.402 1.00 0.00 O ATOM 446 CG2 THR A 84 -16.220 -6.243 -14.768 1.00 0.00 C ATOM 0 H THR A 84 -18.331 -5.271 -11.416 1.00 0.00 H new ATOM 0 HA THR A 84 -18.868 -5.851 -14.128 1.00 0.00 H new ATOM 0 HB THR A 84 -16.314 -6.395 -12.577 1.00 0.00 H new ATOM 0 HG1 THR A 84 -16.971 -4.134 -12.509 1.00 0.00 H new ATOM 0 HG21 THR A 84 -15.174 -5.937 -14.792 1.00 0.00 H new ATOM 0 HG22 THR A 84 -16.287 -7.318 -14.932 1.00 0.00 H new ATOM 0 HG23 THR A 84 -16.769 -5.721 -15.552 1.00 0.00 H new ATOM 454 N ARG A 85 -18.462 -8.411 -12.150 1.00 0.00 N ATOM 455 CA ARG A 85 -18.554 -9.890 -11.909 1.00 0.00 C ATOM 456 C ARG A 85 -18.101 -10.767 -13.094 1.00 0.00 C ATOM 457 O ARG A 85 -18.892 -11.229 -13.894 1.00 0.00 O ATOM 458 CB ARG A 85 -20.026 -10.212 -11.523 1.00 0.00 C ATOM 459 CG ARG A 85 -20.146 -11.694 -11.078 1.00 0.00 C ATOM 460 CD ARG A 85 -21.599 -12.006 -10.682 1.00 0.00 C ATOM 461 NE ARG A 85 -21.651 -13.426 -10.216 1.00 0.00 N ATOM 462 CZ ARG A 85 -22.378 -14.304 -10.847 1.00 0.00 C ATOM 463 NH1 ARG A 85 -21.841 -14.964 -11.833 1.00 0.00 N ATOM 464 NH2 ARG A 85 -23.610 -14.486 -10.470 1.00 0.00 N ATOM 0 H ARG A 85 -18.433 -7.868 -11.287 1.00 0.00 H new ATOM 0 HA ARG A 85 -17.858 -10.137 -11.107 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -20.351 -9.554 -10.717 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -20.683 -10.024 -12.372 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -19.831 -12.352 -11.888 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -19.481 -11.885 -10.235 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -21.933 -11.332 -9.893 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -22.267 -11.858 -11.531 1.00 0.00 H new ATOM 0 HE ARG A 85 -21.113 -13.710 -9.397 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -20.871 -14.788 -12.096 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -22.390 -15.657 -12.342 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -23.991 -13.946 -9.693 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -24.195 -15.169 -10.951 1.00 0.00 H new ATOM 478 N GLN A 86 -16.813 -10.971 -13.163 1.00 0.00 N ATOM 479 CA GLN A 86 -16.220 -11.806 -14.257 1.00 0.00 C ATOM 480 C GLN A 86 -16.869 -13.212 -14.338 1.00 0.00 C ATOM 481 O GLN A 86 -17.273 -13.696 -13.290 1.00 0.00 O ATOM 482 CB GLN A 86 -14.694 -11.915 -13.988 1.00 0.00 C ATOM 483 CG GLN A 86 -14.431 -12.555 -12.598 1.00 0.00 C ATOM 484 CD GLN A 86 -12.939 -12.489 -12.286 1.00 0.00 C ATOM 485 OE1 GLN A 86 -12.153 -13.287 -12.746 1.00 0.00 O ATOM 486 NE2 GLN A 86 -12.494 -11.549 -11.506 1.00 0.00 N ATOM 487 OXT GLN A 86 -16.918 -13.720 -15.445 1.00 0.00 O ATOM 0 H GLN A 86 -16.135 -10.592 -12.502 1.00 0.00 H new ATOM 0 HA GLN A 86 -16.410 -11.331 -15.220 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -14.224 -12.516 -14.766 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -14.240 -10.925 -14.031 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -14.998 -12.030 -11.830 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -14.770 -13.591 -12.592 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -13.140 -10.867 -11.109 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -11.498 -11.493 -11.291 1.00 0.00 H new TER 496 GLN A 86