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 Set 1.1: A 78 HIS : no HE2:sc= -3.88 K(o=-3.6,f=-5.2!) USER MOD Set 1.2: A 79 SER OG : rot 99:sc= 0.311 USER MOD Single : A 65 GLN : amide:sc= -13.7! C(o=-14!,f=-4.3!) USER MOD Single : A 66 GLN : amide:sc= -0.135 K(o=-0.14,f=-1.5!) USER MOD Single : A 71 HIS : no HD1:sc= -0.327 X(o=-0.33,f=-0.062) USER MOD Single : A 76 CYS SG : rot 120:sc= -0.906! USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.282 USER MOD Single : A 86 GLN : amide:sc= -0.701 X(o=-0.7,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.271 4.781 2.423 1.00 0.00 N ATOM 2 CA ALA A 59 3.832 4.410 2.262 1.00 0.00 C ATOM 3 C ALA A 59 3.404 4.489 0.776 1.00 0.00 C ATOM 4 O ALA A 59 2.247 4.710 0.463 1.00 0.00 O ATOM 5 CB ALA A 59 2.976 5.369 3.115 1.00 0.00 C ATOM 0 HA ALA A 59 3.685 3.383 2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.923 5.110 3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.266 5.282 4.162 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.134 6.394 2.779 1.00 0.00 H new ATOM 13 N ILE A 60 4.344 4.301 -0.115 1.00 0.00 N ATOM 14 CA ILE A 60 4.025 4.362 -1.584 1.00 0.00 C ATOM 15 C ILE A 60 2.832 3.473 -1.879 1.00 0.00 C ATOM 16 O ILE A 60 1.872 3.893 -2.504 1.00 0.00 O ATOM 17 CB ILE A 60 5.279 3.894 -2.413 1.00 0.00 C ATOM 18 CG1 ILE A 60 6.449 4.929 -2.376 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.903 3.692 -3.909 1.00 0.00 C ATOM 20 CD1 ILE A 60 7.012 5.178 -0.961 1.00 0.00 C ATOM 0 H ILE A 60 5.321 4.107 0.106 1.00 0.00 H new ATOM 0 HA ILE A 60 3.779 5.386 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 60 5.604 2.962 -1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 60 7.254 4.577 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 60 6.099 5.875 -2.790 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.783 3.369 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.124 2.934 -3.989 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.538 4.632 -4.323 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.820 5.907 -1.014 1.00 0.00 H new ATOM 0 HD12 ILE A 60 6.220 5.560 -0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.393 4.243 -0.551 1.00 0.00 H new ATOM 32 N ILE A 61 2.910 2.266 -1.395 1.00 0.00 N ATOM 33 CA ILE A 61 1.801 1.323 -1.635 1.00 0.00 C ATOM 34 C ILE A 61 0.461 1.702 -0.997 1.00 0.00 C ATOM 35 O ILE A 61 -0.451 0.903 -0.916 1.00 0.00 O ATOM 36 CB ILE A 61 2.234 -0.096 -1.158 1.00 0.00 C ATOM 37 CG1 ILE A 61 3.309 -0.075 -0.043 1.00 0.00 C ATOM 38 CG2 ILE A 61 2.664 -0.949 -2.378 1.00 0.00 C ATOM 39 CD1 ILE A 61 4.759 0.005 -0.601 1.00 0.00 C ATOM 0 H ILE A 61 3.690 1.900 -0.849 1.00 0.00 H new ATOM 0 HA ILE A 61 1.613 1.352 -2.708 1.00 0.00 H new ATOM 0 HB ILE A 61 1.367 -0.563 -0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.130 0.778 0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.209 -0.972 0.568 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.966 -1.940 -2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.827 -1.041 -3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 61 3.501 -0.467 -2.882 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.467 0.017 0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 61 4.954 -0.861 -1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.873 0.916 -1.189 1.00 0.00 H new ATOM 51 N ARG A 62 0.355 2.923 -0.559 1.00 0.00 N ATOM 52 CA ARG A 62 -0.907 3.394 0.056 1.00 0.00 C ATOM 53 C ARG A 62 -1.213 4.754 -0.510 1.00 0.00 C ATOM 54 O ARG A 62 -2.363 5.054 -0.762 1.00 0.00 O ATOM 55 CB ARG A 62 -0.757 3.460 1.584 1.00 0.00 C ATOM 56 CG ARG A 62 -0.572 2.025 2.140 1.00 0.00 C ATOM 57 CD ARG A 62 -0.785 2.002 3.668 1.00 0.00 C ATOM 58 NE ARG A 62 -2.242 2.178 3.960 1.00 0.00 N ATOM 59 CZ ARG A 62 -2.719 3.348 4.275 1.00 0.00 C ATOM 60 NH1 ARG A 62 -2.417 3.857 5.433 1.00 0.00 N ATOM 61 NH2 ARG A 62 -3.480 3.961 3.416 1.00 0.00 N ATOM 0 H ARG A 62 1.099 3.620 -0.603 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.723 2.706 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.099 4.080 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.637 3.924 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.279 1.349 1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 62 0.428 1.663 1.901 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -0.429 1.059 4.083 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -0.208 2.797 4.141 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.868 1.374 3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.816 3.341 6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.781 4.772 5.698 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.691 3.524 2.519 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.866 4.878 3.640 1.00 0.00 H new ATOM 75 N ILE A 63 -0.211 5.552 -0.721 1.00 0.00 N ATOM 76 CA ILE A 63 -0.475 6.879 -1.279 1.00 0.00 C ATOM 77 C ILE A 63 -1.025 6.753 -2.712 1.00 0.00 C ATOM 78 O ILE A 63 -2.058 7.318 -3.028 1.00 0.00 O ATOM 79 CB ILE A 63 0.846 7.615 -1.191 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.100 7.817 0.346 1.00 0.00 C ATOM 81 CG2 ILE A 63 0.755 8.905 -1.977 1.00 0.00 C ATOM 82 CD1 ILE A 63 1.803 9.124 0.652 1.00 0.00 C ATOM 0 H ILE A 63 0.768 5.337 -0.530 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.242 7.433 -0.738 1.00 0.00 H new ATOM 0 HB ILE A 63 1.686 7.075 -1.628 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.147 7.788 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.700 6.989 0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 63 1.705 9.437 -1.915 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.532 8.681 -3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.037 9.528 -1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.954 9.213 1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.769 9.144 0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.193 9.956 0.301 1.00 0.00 H new ATOM 94 N LEU A 64 -0.341 6.006 -3.545 1.00 0.00 N ATOM 95 CA LEU A 64 -0.850 5.872 -4.952 1.00 0.00 C ATOM 96 C LEU A 64 -2.278 5.322 -5.005 1.00 0.00 C ATOM 97 O LEU A 64 -3.101 5.694 -5.823 1.00 0.00 O ATOM 98 CB LEU A 64 0.089 4.933 -5.747 1.00 0.00 C ATOM 99 CG LEU A 64 1.418 5.633 -6.140 1.00 0.00 C ATOM 100 CD1 LEU A 64 2.181 6.202 -4.923 1.00 0.00 C ATOM 101 CD2 LEU A 64 2.309 4.592 -6.828 1.00 0.00 C ATOM 0 H LEU A 64 0.517 5.499 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.865 6.869 -5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.309 4.049 -5.149 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.420 4.590 -6.648 1.00 0.00 H new ATOM 0 HG LEU A 64 1.177 6.472 -6.792 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.101 6.679 -5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.557 6.937 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.424 5.392 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.253 5.055 -7.117 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.504 3.769 -6.141 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.805 4.212 -7.716 1.00 0.00 H new ATOM 113 N GLN A 65 -2.515 4.447 -4.076 1.00 0.00 N ATOM 114 CA GLN A 65 -3.826 3.775 -3.952 1.00 0.00 C ATOM 115 C GLN A 65 -4.960 4.737 -3.684 1.00 0.00 C ATOM 116 O GLN A 65 -6.098 4.408 -3.943 1.00 0.00 O ATOM 117 CB GLN A 65 -3.677 2.741 -2.824 1.00 0.00 C ATOM 118 CG GLN A 65 -2.724 1.560 -3.236 1.00 0.00 C ATOM 119 CD GLN A 65 -1.335 2.012 -3.731 1.00 0.00 C ATOM 120 OE1 GLN A 65 -0.861 1.593 -4.763 1.00 0.00 O ATOM 121 NE2 GLN A 65 -0.627 2.863 -3.051 1.00 0.00 N ATOM 0 H GLN A 65 -1.830 4.163 -3.376 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.092 3.298 -4.895 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.285 3.230 -1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.658 2.343 -2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.594 0.897 -2.380 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.205 0.977 -4.021 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -0.988 3.242 -2.175 1.00 0.00 H new ATOM 0 HE22 GLN A 65 0.289 3.152 -3.393 1.00 0.00 H new ATOM 130 N GLN A 66 -4.654 5.898 -3.189 1.00 0.00 N ATOM 131 CA GLN A 66 -5.732 6.867 -2.909 1.00 0.00 C ATOM 132 C GLN A 66 -6.208 7.567 -4.175 1.00 0.00 C ATOM 133 O GLN A 66 -7.358 7.943 -4.291 1.00 0.00 O ATOM 134 CB GLN A 66 -5.185 7.848 -1.898 1.00 0.00 C ATOM 135 CG GLN A 66 -5.168 7.157 -0.516 1.00 0.00 C ATOM 136 CD GLN A 66 -5.147 8.229 0.564 1.00 0.00 C ATOM 137 OE1 GLN A 66 -5.756 9.269 0.433 1.00 0.00 O ATOM 138 NE2 GLN A 66 -4.470 8.044 1.655 1.00 0.00 N ATOM 0 H GLN A 66 -3.709 6.213 -2.968 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.610 6.357 -2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.180 8.162 -2.178 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.802 8.746 -1.867 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -6.046 6.521 -0.400 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.293 6.513 -0.426 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.949 7.178 1.791 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.459 8.765 2.377 1.00 0.00 H new ATOM 147 N LEU A 67 -5.317 7.716 -5.112 1.00 0.00 N ATOM 148 CA LEU A 67 -5.715 8.394 -6.375 1.00 0.00 C ATOM 149 C LEU A 67 -6.618 7.411 -7.093 1.00 0.00 C ATOM 150 O LEU A 67 -7.669 7.740 -7.612 1.00 0.00 O ATOM 151 CB LEU A 67 -4.481 8.706 -7.226 1.00 0.00 C ATOM 152 CG LEU A 67 -3.659 9.830 -6.546 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.690 9.281 -5.478 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.895 10.610 -7.620 1.00 0.00 C ATOM 0 H LEU A 67 -4.347 7.404 -5.062 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.218 9.342 -6.185 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.869 7.811 -7.341 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.784 9.016 -8.226 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.351 10.493 -6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.137 10.106 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.257 8.762 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.991 8.586 -5.944 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.314 11.403 -7.149 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.224 9.935 -8.152 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.602 11.048 -8.324 1.00 0.00 H new ATOM 166 N LEU A 68 -6.157 6.191 -7.073 1.00 0.00 N ATOM 167 CA LEU A 68 -6.947 5.124 -7.742 1.00 0.00 C ATOM 168 C LEU A 68 -8.208 4.966 -6.909 1.00 0.00 C ATOM 169 O LEU A 68 -9.279 4.747 -7.442 1.00 0.00 O ATOM 170 CB LEU A 68 -6.126 3.819 -7.759 1.00 0.00 C ATOM 171 CG LEU A 68 -4.688 4.091 -8.292 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.865 2.792 -8.249 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.730 4.620 -9.745 1.00 0.00 C ATOM 0 H LEU A 68 -5.287 5.892 -6.632 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.192 5.368 -8.776 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.075 3.400 -6.754 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.620 3.079 -8.388 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.225 4.846 -7.657 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.860 2.986 -8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.807 2.432 -7.222 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.344 2.037 -8.872 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.714 4.803 -10.095 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.208 3.881 -10.388 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.298 5.550 -9.777 1.00 0.00 H new ATOM 185 N PHE A 69 -8.032 5.088 -5.614 1.00 0.00 N ATOM 186 CA PHE A 69 -9.213 4.956 -4.705 1.00 0.00 C ATOM 187 C PHE A 69 -10.271 5.889 -5.235 1.00 0.00 C ATOM 188 O PHE A 69 -11.392 5.499 -5.453 1.00 0.00 O ATOM 189 CB PHE A 69 -8.885 5.370 -3.252 1.00 0.00 C ATOM 190 CG PHE A 69 -10.137 5.205 -2.373 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.076 6.219 -2.267 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.341 4.031 -1.676 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.197 6.061 -1.478 1.00 0.00 C ATOM 194 CE2 PHE A 69 -11.462 3.872 -0.886 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.390 4.885 -0.786 1.00 0.00 C ATOM 0 H PHE A 69 -7.139 5.270 -5.155 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.533 3.914 -4.684 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.072 4.757 -2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.544 6.405 -3.226 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.929 7.142 -2.808 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -9.619 3.231 -1.749 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.922 6.858 -1.403 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -11.612 2.950 -0.344 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.266 4.758 -0.167 1.00 0.00 H new ATOM 205 N ILE A 70 -9.887 7.105 -5.442 1.00 0.00 N ATOM 206 CA ILE A 70 -10.864 8.089 -5.962 1.00 0.00 C ATOM 207 C ILE A 70 -11.412 7.690 -7.321 1.00 0.00 C ATOM 208 O ILE A 70 -12.608 7.693 -7.543 1.00 0.00 O ATOM 209 CB ILE A 70 -10.157 9.453 -5.992 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.967 9.805 -4.477 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.007 10.513 -6.736 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.957 11.289 -4.240 1.00 0.00 C ATOM 0 H ILE A 70 -8.946 7.462 -5.276 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.739 8.135 -5.313 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.210 9.430 -6.532 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.770 9.351 -3.896 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.032 9.375 -4.119 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.478 11.466 -6.739 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.176 10.188 -7.763 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.965 10.631 -6.230 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.823 11.487 -3.176 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.138 11.741 -4.799 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.903 11.717 -4.572 1.00 0.00 H new ATOM 224 N HIS A 71 -10.533 7.336 -8.203 1.00 0.00 N ATOM 225 CA HIS A 71 -11.006 6.940 -9.566 1.00 0.00 C ATOM 226 C HIS A 71 -11.861 5.671 -9.594 1.00 0.00 C ATOM 227 O HIS A 71 -12.674 5.500 -10.483 1.00 0.00 O ATOM 228 CB HIS A 71 -9.784 6.735 -10.474 1.00 0.00 C ATOM 229 CG HIS A 71 -8.989 8.039 -10.628 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.884 8.083 -11.308 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.278 9.284 -10.120 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.551 9.342 -11.186 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.342 10.115 -10.487 1.00 0.00 N ATOM 0 H HIS A 71 -9.525 7.300 -8.054 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.647 7.749 -9.916 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.141 5.960 -10.056 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.109 6.385 -11.454 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.138 9.533 -9.516 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.654 9.730 -11.646 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.250 11.110 -10.282 1.00 0.00 H new ATOM 241 N PHE A 72 -11.693 4.817 -8.622 1.00 0.00 N ATOM 242 CA PHE A 72 -12.469 3.555 -8.587 1.00 0.00 C ATOM 243 C PHE A 72 -13.702 3.752 -7.736 1.00 0.00 C ATOM 244 O PHE A 72 -14.767 3.250 -8.054 1.00 0.00 O ATOM 245 CB PHE A 72 -11.547 2.459 -8.011 1.00 0.00 C ATOM 246 CG PHE A 72 -12.148 1.048 -8.164 1.00 0.00 C ATOM 247 CD1 PHE A 72 -12.439 0.541 -9.419 1.00 0.00 C ATOM 248 CD2 PHE A 72 -12.393 0.261 -7.054 1.00 0.00 C ATOM 249 CE1 PHE A 72 -12.963 -0.728 -9.562 1.00 0.00 C ATOM 250 CE2 PHE A 72 -12.917 -1.009 -7.196 1.00 0.00 C ATOM 251 CZ PHE A 72 -13.202 -1.507 -8.449 1.00 0.00 C ATOM 0 H PHE A 72 -11.044 4.945 -7.845 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.801 3.259 -9.582 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.582 2.497 -8.516 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.363 2.660 -6.956 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -12.254 1.145 -10.295 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -12.173 0.642 -6.068 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -13.186 -1.111 -10.547 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -13.104 -1.614 -6.321 1.00 0.00 H new ATOM 0 HZ PHE A 72 -13.610 -2.501 -8.559 1.00 0.00 H new ATOM 261 N ARG A 73 -13.531 4.502 -6.674 1.00 0.00 N ATOM 262 CA ARG A 73 -14.703 4.721 -5.798 1.00 0.00 C ATOM 263 C ARG A 73 -15.661 5.601 -6.588 1.00 0.00 C ATOM 264 O ARG A 73 -16.858 5.414 -6.534 1.00 0.00 O ATOM 265 CB ARG A 73 -14.262 5.409 -4.471 1.00 0.00 C ATOM 266 CG ARG A 73 -15.084 4.828 -3.281 1.00 0.00 C ATOM 267 CD ARG A 73 -16.592 5.165 -3.319 1.00 0.00 C ATOM 268 NE ARG A 73 -16.790 6.566 -2.836 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.343 6.757 -1.668 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.814 6.162 -0.636 1.00 0.00 N ATOM 271 NH2 ARG A 73 -18.391 7.524 -1.568 1.00 0.00 N ATOM 0 H ARG A 73 -12.661 4.953 -6.390 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.183 3.783 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.197 5.248 -4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.415 6.486 -4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -14.967 3.744 -3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -14.664 5.204 -2.348 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -16.976 5.059 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -17.149 4.469 -2.693 1.00 0.00 H new ATOM 0 HE ARG A 73 -16.499 7.358 -3.408 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.993 5.569 -0.755 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -17.221 6.290 0.290 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -18.776 7.972 -2.399 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -18.827 7.676 -0.658 1.00 0.00 H new ATOM 285 N ILE A 74 -15.127 6.550 -7.310 1.00 0.00 N ATOM 286 CA ILE A 74 -16.028 7.428 -8.109 1.00 0.00 C ATOM 287 C ILE A 74 -16.425 6.670 -9.391 1.00 0.00 C ATOM 288 O ILE A 74 -17.578 6.673 -9.783 1.00 0.00 O ATOM 289 CB ILE A 74 -15.275 8.747 -8.442 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.991 9.475 -7.092 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.130 9.646 -9.370 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.356 10.851 -7.330 1.00 0.00 C ATOM 0 H ILE A 74 -14.130 6.752 -7.381 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.932 7.681 -7.555 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.344 8.530 -8.966 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.921 9.591 -6.535 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.327 8.866 -6.479 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.585 10.564 -9.591 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.339 9.116 -10.299 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.069 9.892 -8.874 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.169 11.336 -6.372 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.414 10.729 -7.865 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -15.033 11.467 -7.922 1.00 0.00 H new ATOM 304 N GLY A 75 -15.470 6.026 -10.013 1.00 0.00 N ATOM 305 CA GLY A 75 -15.750 5.265 -11.268 1.00 0.00 C ATOM 306 C GLY A 75 -16.881 4.247 -11.139 1.00 0.00 C ATOM 307 O GLY A 75 -17.828 4.274 -11.899 1.00 0.00 O ATOM 0 H GLY A 75 -14.499 5.995 -9.702 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.999 5.971 -12.061 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.842 4.747 -11.576 1.00 0.00 H new ATOM 311 N CYS A 76 -16.789 3.373 -10.171 1.00 0.00 N ATOM 312 CA CYS A 76 -17.860 2.333 -9.989 1.00 0.00 C ATOM 313 C CYS A 76 -19.170 2.819 -9.349 1.00 0.00 C ATOM 314 O CYS A 76 -20.022 2.033 -8.964 1.00 0.00 O ATOM 315 CB CYS A 76 -17.273 1.230 -9.143 1.00 0.00 C ATOM 316 SG CYS A 76 -15.892 0.287 -9.834 1.00 0.00 S ATOM 0 H CYS A 76 -16.024 3.329 -9.498 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.150 2.010 -10.989 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -16.942 1.669 -8.202 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.072 0.529 -8.904 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.852 0.415 -9.065 1.00 0.00 H new ATOM 322 N ARG A 77 -19.283 4.105 -9.282 1.00 0.00 N ATOM 323 CA ARG A 77 -20.483 4.750 -8.678 1.00 0.00 C ATOM 324 C ARG A 77 -21.478 5.139 -9.757 1.00 0.00 C ATOM 325 O ARG A 77 -22.668 4.967 -9.586 1.00 0.00 O ATOM 326 CB ARG A 77 -20.006 5.992 -7.882 1.00 0.00 C ATOM 327 CG ARG A 77 -20.723 6.091 -6.517 1.00 0.00 C ATOM 328 CD ARG A 77 -20.135 7.281 -5.724 1.00 0.00 C ATOM 329 NE ARG A 77 -20.644 7.216 -4.318 1.00 0.00 N ATOM 330 CZ ARG A 77 -21.679 7.919 -3.949 1.00 0.00 C ATOM 331 NH1 ARG A 77 -21.502 9.141 -3.539 1.00 0.00 N ATOM 332 NH2 ARG A 77 -22.854 7.367 -4.006 1.00 0.00 N ATOM 0 H ARG A 77 -18.580 4.759 -9.627 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.991 4.056 -8.009 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -18.929 5.936 -7.726 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.197 6.895 -8.462 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.794 6.229 -6.664 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -20.595 5.165 -5.956 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -19.046 7.241 -5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.424 8.224 -6.188 1.00 0.00 H new ATOM 0 HE ARG A 77 -20.176 6.615 -3.640 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -20.563 9.538 -3.509 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -22.302 9.702 -3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -22.951 6.406 -4.333 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -23.680 7.895 -3.723 1.00 0.00 H new ATOM 346 N HIS A 78 -20.945 5.638 -10.840 1.00 0.00 N ATOM 347 CA HIS A 78 -21.753 6.092 -12.020 1.00 0.00 C ATOM 348 C HIS A 78 -23.057 5.298 -12.231 1.00 0.00 C ATOM 349 O HIS A 78 -24.087 5.842 -12.585 1.00 0.00 O ATOM 350 CB HIS A 78 -20.854 5.992 -13.279 1.00 0.00 C ATOM 351 CG HIS A 78 -20.842 4.575 -13.871 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.336 4.318 -15.049 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.345 3.429 -13.300 1.00 0.00 C ATOM 354 CE1 HIS A 78 -21.118 3.034 -15.145 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.529 2.442 -14.135 1.00 0.00 N ATOM 0 H HIS A 78 -19.939 5.756 -10.963 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.070 7.118 -11.831 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.207 6.696 -14.033 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.836 6.285 -13.021 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.776 4.951 -15.718 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.881 3.357 -12.327 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.412 2.480 -16.024 1.00 0.00 H new ATOM 363 N SER A 79 -22.977 4.016 -12.026 1.00 0.00 N ATOM 364 CA SER A 79 -24.156 3.132 -12.188 1.00 0.00 C ATOM 365 C SER A 79 -24.065 1.981 -11.170 1.00 0.00 C ATOM 366 O SER A 79 -24.559 0.896 -11.389 1.00 0.00 O ATOM 367 CB SER A 79 -24.123 2.656 -13.629 1.00 0.00 C ATOM 368 OG SER A 79 -24.344 3.816 -14.437 1.00 0.00 O ATOM 0 H SER A 79 -22.122 3.535 -11.746 1.00 0.00 H new ATOM 0 HA SER A 79 -25.104 3.635 -11.995 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.164 2.194 -13.865 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.892 1.904 -13.808 1.00 0.00 H new ATOM 0 HG SER A 79 -23.485 4.153 -14.767 1.00 0.00 H new ATOM 374 N ARG A 80 -23.422 2.295 -10.077 1.00 0.00 N ATOM 375 CA ARG A 80 -23.185 1.369 -8.929 1.00 0.00 C ATOM 376 C ARG A 80 -22.757 -0.049 -9.353 1.00 0.00 C ATOM 377 O ARG A 80 -23.456 -1.037 -9.235 1.00 0.00 O ATOM 378 CB ARG A 80 -24.487 1.323 -8.053 1.00 0.00 C ATOM 379 CG ARG A 80 -24.203 0.512 -6.747 1.00 0.00 C ATOM 380 CD ARG A 80 -25.384 0.581 -5.747 1.00 0.00 C ATOM 381 NE ARG A 80 -25.427 1.946 -5.131 1.00 0.00 N ATOM 382 CZ ARG A 80 -26.017 2.131 -3.977 1.00 0.00 C ATOM 383 NH1 ARG A 80 -25.649 1.426 -2.947 1.00 0.00 N ATOM 384 NH2 ARG A 80 -26.964 3.019 -3.878 1.00 0.00 N ATOM 0 H ARG A 80 -23.025 3.222 -9.926 1.00 0.00 H new ATOM 0 HA ARG A 80 -22.345 1.759 -8.354 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -24.807 2.335 -7.804 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -25.300 0.860 -8.613 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -24.007 -0.529 -7.003 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -23.302 0.898 -6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -26.323 0.370 -6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -25.266 -0.177 -4.973 1.00 0.00 H new ATOM 0 HE ARG A 80 -24.995 2.734 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -24.905 0.735 -3.042 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -26.104 1.565 -2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -27.240 3.563 -4.695 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -27.430 3.170 -2.983 1.00 0.00 H new ATOM 398 N ILE A 81 -21.553 -0.065 -9.849 1.00 0.00 N ATOM 399 CA ILE A 81 -20.913 -1.331 -10.323 1.00 0.00 C ATOM 400 C ILE A 81 -20.255 -2.073 -9.147 1.00 0.00 C ATOM 401 O ILE A 81 -19.799 -3.192 -9.284 1.00 0.00 O ATOM 402 CB ILE A 81 -19.895 -0.915 -11.456 1.00 0.00 C ATOM 403 CG1 ILE A 81 -20.610 -0.810 -12.830 1.00 0.00 C ATOM 404 CG2 ILE A 81 -18.711 -1.904 -11.609 1.00 0.00 C ATOM 405 CD1 ILE A 81 -21.858 0.087 -12.789 1.00 0.00 C ATOM 0 H ILE A 81 -20.969 0.765 -9.950 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.637 -2.036 -10.732 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.499 0.052 -11.147 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -19.911 -0.417 -13.568 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -20.897 -1.808 -13.162 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -18.050 -1.559 -12.404 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -18.156 -1.955 -10.672 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.094 -2.894 -11.859 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -22.314 0.121 -13.778 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -22.574 -0.318 -12.073 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -21.572 1.094 -12.486 1.00 0.00 H new ATOM 417 N GLY A 82 -20.221 -1.428 -8.014 1.00 0.00 N ATOM 418 CA GLY A 82 -19.594 -2.101 -6.834 1.00 0.00 C ATOM 419 C GLY A 82 -19.201 -1.226 -5.660 1.00 0.00 C ATOM 420 O GLY A 82 -18.115 -1.351 -5.135 1.00 0.00 O ATOM 0 H GLY A 82 -20.588 -0.490 -7.852 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -20.287 -2.860 -6.471 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -18.701 -2.623 -7.179 1.00 0.00 H new ATOM 424 N VAL A 83 -20.086 -0.366 -5.263 1.00 0.00 N ATOM 425 CA VAL A 83 -19.805 0.545 -4.110 1.00 0.00 C ATOM 426 C VAL A 83 -19.407 -0.259 -2.850 1.00 0.00 C ATOM 427 O VAL A 83 -18.814 0.245 -1.921 1.00 0.00 O ATOM 428 CB VAL A 83 -21.083 1.372 -3.896 1.00 0.00 C ATOM 429 CG1 VAL A 83 -22.286 0.517 -3.426 1.00 0.00 C ATOM 430 CG2 VAL A 83 -20.815 2.497 -2.898 1.00 0.00 C ATOM 0 H VAL A 83 -21.006 -0.248 -5.688 1.00 0.00 H new ATOM 0 HA VAL A 83 -18.959 1.201 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 83 -21.356 1.791 -4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -23.158 1.158 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -22.506 -0.244 -4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -22.042 0.035 -2.479 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -21.725 3.078 -2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -20.500 2.071 -1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -20.028 3.146 -3.283 1.00 0.00 H new ATOM 440 N THR A 84 -19.777 -1.506 -2.869 1.00 0.00 N ATOM 441 CA THR A 84 -19.476 -2.444 -1.734 1.00 0.00 C ATOM 442 C THR A 84 -18.481 -3.539 -2.173 1.00 0.00 C ATOM 443 O THR A 84 -18.363 -4.576 -1.545 1.00 0.00 O ATOM 444 CB THR A 84 -20.811 -3.063 -1.280 1.00 0.00 C ATOM 445 OG1 THR A 84 -21.686 -1.948 -1.186 1.00 0.00 O ATOM 446 CG2 THR A 84 -20.757 -3.558 0.171 1.00 0.00 C ATOM 0 H THR A 84 -20.289 -1.933 -3.640 1.00 0.00 H new ATOM 0 HA THR A 84 -19.009 -1.905 -0.910 1.00 0.00 H new ATOM 0 HB THR A 84 -21.080 -3.876 -1.955 1.00 0.00 H new ATOM 0 HG1 THR A 84 -22.573 -2.251 -0.901 1.00 0.00 H new ATOM 0 HG21 THR A 84 -21.721 -3.986 0.446 1.00 0.00 H new ATOM 0 HG22 THR A 84 -19.982 -4.318 0.268 1.00 0.00 H new ATOM 0 HG23 THR A 84 -20.530 -2.722 0.832 1.00 0.00 H new ATOM 454 N ARG A 85 -17.778 -3.289 -3.246 1.00 0.00 N ATOM 455 CA ARG A 85 -16.796 -4.298 -3.733 1.00 0.00 C ATOM 456 C ARG A 85 -15.613 -4.238 -2.762 1.00 0.00 C ATOM 457 O ARG A 85 -14.645 -3.537 -2.981 1.00 0.00 O ATOM 458 CB ARG A 85 -16.344 -3.947 -5.183 1.00 0.00 C ATOM 459 CG ARG A 85 -15.346 -5.029 -5.702 1.00 0.00 C ATOM 460 CD ARG A 85 -16.068 -6.403 -5.908 1.00 0.00 C ATOM 461 NE ARG A 85 -15.109 -7.530 -6.190 1.00 0.00 N ATOM 462 CZ ARG A 85 -13.834 -7.348 -6.415 1.00 0.00 C ATOM 463 NH1 ARG A 85 -13.074 -6.953 -5.436 1.00 0.00 N ATOM 464 NH2 ARG A 85 -13.371 -7.572 -7.611 1.00 0.00 N ATOM 0 H ARG A 85 -17.841 -2.436 -3.802 1.00 0.00 H new ATOM 0 HA ARG A 85 -17.225 -5.300 -3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -17.211 -3.893 -5.841 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -15.871 -2.965 -5.199 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -14.905 -4.701 -6.643 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -14.529 -5.146 -4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -16.648 -6.640 -5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -16.774 -6.317 -6.734 1.00 0.00 H new ATOM 0 HE ARG A 85 -15.473 -8.483 -6.206 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -13.475 -6.791 -4.512 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -12.077 -6.806 -5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -14.000 -7.883 -8.351 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -12.379 -7.436 -7.808 1.00 0.00 H new ATOM 478 N GLN A 86 -15.787 -4.993 -1.707 1.00 0.00 N ATOM 479 CA GLN A 86 -14.813 -5.154 -0.574 1.00 0.00 C ATOM 480 C GLN A 86 -15.137 -4.138 0.540 1.00 0.00 C ATOM 481 O GLN A 86 -15.589 -3.057 0.201 1.00 0.00 O ATOM 482 CB GLN A 86 -13.337 -4.925 -1.062 1.00 0.00 C ATOM 483 CG GLN A 86 -12.304 -5.322 0.013 1.00 0.00 C ATOM 484 CD GLN A 86 -12.435 -6.808 0.337 1.00 0.00 C ATOM 485 OE1 GLN A 86 -11.788 -7.647 -0.251 1.00 0.00 O ATOM 486 NE2 GLN A 86 -13.258 -7.197 1.264 1.00 0.00 N ATOM 487 OXT GLN A 86 -14.908 -4.519 1.678 1.00 0.00 O ATOM 0 H GLN A 86 -16.633 -5.548 -1.576 1.00 0.00 H new ATOM 0 HA GLN A 86 -14.903 -6.171 -0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -13.160 -5.506 -1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -13.201 -3.876 -1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -11.296 -5.106 -0.341 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -12.459 -4.729 0.915 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -13.814 -6.510 1.773 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -13.348 -8.189 1.482 1.00 0.00 H new TER 496 GLN A 86