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= -13.8! C(o=-14!,f=-5.9!) USER MOD Single : A 66 GLN : amide:sc= -0.0516 X(o=-0.052,f=-0.42) USER MOD Single : A 71 HIS : no HD1:sc= -0.298 X(o=-0.3,f=-0.025) USER MOD Single : A 76 CYS SG : rot 180:sc= -1.61 USER MOD Single : A 78 HIS : no HE2:sc= -4.63! C(o=-4.6!,f=-14!) USER MOD Single : A 79 SER OG : rot -54:sc= 0.696 USER MOD Single : A 84 THR OG1 : rot 55:sc= 1.14 USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 4.951 2.333 1.589 1.00 0.00 N ATOM 2 CA ALA A 59 3.461 2.306 1.496 1.00 0.00 C ATOM 3 C ALA A 59 2.987 2.644 0.063 1.00 0.00 C ATOM 4 O ALA A 59 1.927 3.215 -0.128 1.00 0.00 O ATOM 5 CB ALA A 59 2.872 3.327 2.497 1.00 0.00 C ATOM 0 HA ALA A 59 3.113 1.302 1.739 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.784 3.312 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.180 3.064 3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.236 4.326 2.255 1.00 0.00 H new ATOM 13 N ILE A 60 3.772 2.283 -0.920 1.00 0.00 N ATOM 14 CA ILE A 60 3.385 2.577 -2.344 1.00 0.00 C ATOM 15 C ILE A 60 1.962 2.094 -2.587 1.00 0.00 C ATOM 16 O ILE A 60 1.120 2.816 -3.104 1.00 0.00 O ATOM 17 CB ILE A 60 4.399 1.858 -3.310 1.00 0.00 C ATOM 18 CG1 ILE A 60 5.824 2.510 -3.289 1.00 0.00 C ATOM 19 CG2 ILE A 60 3.891 1.922 -4.776 1.00 0.00 C ATOM 20 CD1 ILE A 60 6.526 2.433 -1.914 1.00 0.00 C ATOM 0 H ILE A 60 4.662 1.799 -0.805 1.00 0.00 H new ATOM 0 HA ILE A 60 3.422 3.649 -2.536 1.00 0.00 H new ATOM 0 HB ILE A 60 4.469 0.830 -2.953 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.449 2.018 -4.034 1.00 0.00 H new ATOM 0 HG13 ILE A 60 5.739 3.556 -3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.604 1.420 -5.430 1.00 0.00 H new ATOM 0 HG22 ILE A 60 2.922 1.427 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.790 2.964 -5.081 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.506 2.905 -1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.923 2.951 -1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.644 1.389 -1.624 1.00 0.00 H new ATOM 32 N ILE A 61 1.728 0.880 -2.179 1.00 0.00 N ATOM 33 CA ILE A 61 0.388 0.290 -2.359 1.00 0.00 C ATOM 34 C ILE A 61 -0.687 0.878 -1.432 1.00 0.00 C ATOM 35 O ILE A 61 -1.687 0.260 -1.129 1.00 0.00 O ATOM 36 CB ILE A 61 0.489 -1.261 -2.170 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.671 -1.707 -1.264 1.00 0.00 C ATOM 38 CG2 ILE A 61 0.534 -1.951 -3.558 1.00 0.00 C ATOM 39 CD1 ILE A 61 3.015 -1.840 -2.039 1.00 0.00 C ATOM 0 H ILE A 61 2.413 0.274 -1.728 1.00 0.00 H new ATOM 0 HA ILE A 61 0.062 0.538 -3.369 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.406 -1.580 -1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.794 -0.986 -0.456 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.427 -2.664 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 61 0.604 -3.031 -3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -0.373 -1.712 -4.113 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.403 -1.596 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.801 -2.154 -1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 61 2.907 -2.582 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.279 -0.878 -2.477 1.00 0.00 H new ATOM 51 N ARG A 62 -0.449 2.086 -1.001 1.00 0.00 N ATOM 52 CA ARG A 62 -1.396 2.809 -0.108 1.00 0.00 C ATOM 53 C ARG A 62 -1.390 4.265 -0.511 1.00 0.00 C ATOM 54 O ARG A 62 -2.420 4.906 -0.502 1.00 0.00 O ATOM 55 CB ARG A 62 -0.953 2.641 1.370 1.00 0.00 C ATOM 56 CG ARG A 62 -1.891 1.632 2.071 1.00 0.00 C ATOM 57 CD ARG A 62 -1.395 1.335 3.507 1.00 0.00 C ATOM 58 NE ARG A 62 -1.264 2.618 4.270 1.00 0.00 N ATOM 59 CZ ARG A 62 -1.311 2.626 5.577 1.00 0.00 C ATOM 60 NH1 ARG A 62 -0.638 1.734 6.247 1.00 0.00 N ATOM 61 NH2 ARG A 62 -2.031 3.532 6.174 1.00 0.00 N ATOM 0 H ARG A 62 0.389 2.617 -1.239 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.404 2.406 -0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.078 2.289 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.985 3.602 1.883 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.904 2.033 2.106 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.934 0.707 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.094 0.669 4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -0.434 0.822 3.472 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.137 3.495 3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -0.081 1.038 5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.668 1.732 7.267 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.546 4.219 5.623 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.080 3.555 7.193 1.00 0.00 H new ATOM 75 N ILE A 63 -0.252 4.775 -0.867 1.00 0.00 N ATOM 76 CA ILE A 63 -0.202 6.183 -1.275 1.00 0.00 C ATOM 77 C ILE A 63 -0.907 6.342 -2.633 1.00 0.00 C ATOM 78 O ILE A 63 -1.791 7.166 -2.794 1.00 0.00 O ATOM 79 CB ILE A 63 1.277 6.521 -1.278 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.689 6.549 0.237 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.518 7.814 -2.032 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.745 7.591 0.532 1.00 0.00 C ATOM 0 H ILE A 63 0.637 4.276 -0.891 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.727 6.873 -0.615 1.00 0.00 H new ATOM 0 HB ILE A 63 1.897 5.795 -1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.807 6.748 0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.062 5.567 0.527 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.583 8.045 -2.027 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.176 7.704 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.969 8.623 -1.551 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.993 7.567 1.593 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.639 7.379 -0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.365 8.578 0.270 1.00 0.00 H new ATOM 94 N LEU A 64 -0.509 5.535 -3.585 1.00 0.00 N ATOM 95 CA LEU A 64 -1.161 5.653 -4.931 1.00 0.00 C ATOM 96 C LEU A 64 -2.668 5.425 -4.818 1.00 0.00 C ATOM 97 O LEU A 64 -3.469 5.991 -5.542 1.00 0.00 O ATOM 98 CB LEU A 64 -0.598 4.601 -5.917 1.00 0.00 C ATOM 99 CG LEU A 64 0.949 4.653 -6.029 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.388 3.577 -7.043 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.425 6.031 -6.539 1.00 0.00 C ATOM 0 H LEU A 64 0.214 4.821 -3.498 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.953 6.657 -5.301 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.901 3.606 -5.592 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.035 4.762 -6.902 1.00 0.00 H new ATOM 0 HG LEU A 64 1.383 4.480 -5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.473 3.591 -7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.068 2.595 -6.693 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.933 3.783 -8.012 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.513 6.038 -6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.998 6.222 -7.524 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.100 6.807 -5.846 1.00 0.00 H new ATOM 113 N GLN A 65 -3.001 4.596 -3.869 1.00 0.00 N ATOM 114 CA GLN A 65 -4.421 4.249 -3.632 1.00 0.00 C ATOM 115 C GLN A 65 -5.265 5.479 -3.342 1.00 0.00 C ATOM 116 O GLN A 65 -6.468 5.439 -3.494 1.00 0.00 O ATOM 117 CB GLN A 65 -4.417 3.222 -2.487 1.00 0.00 C ATOM 118 CG GLN A 65 -3.898 1.827 -3.022 1.00 0.00 C ATOM 119 CD GLN A 65 -2.631 1.952 -3.891 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.611 1.581 -5.043 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.549 2.476 -3.395 1.00 0.00 N ATOM 0 H GLN A 65 -2.338 4.141 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.886 3.819 -4.519 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.779 3.571 -1.675 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.422 3.115 -2.079 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.689 1.174 -2.175 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.687 1.351 -3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.536 2.798 -2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.714 2.565 -3.974 1.00 0.00 H new ATOM 130 N GLN A 66 -4.636 6.548 -2.941 1.00 0.00 N ATOM 131 CA GLN A 66 -5.399 7.779 -2.650 1.00 0.00 C ATOM 132 C GLN A 66 -5.956 8.338 -3.963 1.00 0.00 C ATOM 133 O GLN A 66 -7.015 8.929 -3.999 1.00 0.00 O ATOM 134 CB GLN A 66 -4.469 8.797 -2.024 1.00 0.00 C ATOM 135 CG GLN A 66 -4.127 8.492 -0.554 1.00 0.00 C ATOM 136 CD GLN A 66 -3.457 9.757 0.010 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.002 10.837 -0.074 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.292 9.693 0.586 1.00 0.00 N ATOM 0 H GLN A 66 -3.628 6.616 -2.804 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.219 7.561 -1.965 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.546 8.839 -2.603 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.929 9.784 -2.085 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.026 8.245 0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.459 7.634 -0.481 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -1.813 8.796 0.669 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -1.858 10.539 0.954 1.00 0.00 H new ATOM 147 N LEU A 67 -5.220 8.119 -5.016 1.00 0.00 N ATOM 148 CA LEU A 67 -5.652 8.622 -6.347 1.00 0.00 C ATOM 149 C LEU A 67 -6.666 7.635 -6.874 1.00 0.00 C ATOM 150 O LEU A 67 -7.726 7.981 -7.368 1.00 0.00 O ATOM 151 CB LEU A 67 -4.459 8.703 -7.315 1.00 0.00 C ATOM 152 CG LEU A 67 -3.461 9.782 -6.828 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.450 9.197 -5.818 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.732 10.376 -8.040 1.00 0.00 C ATOM 0 H LEU A 67 -4.335 7.612 -5.011 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.073 9.624 -6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.961 7.735 -7.375 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.809 8.945 -8.319 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.015 10.568 -6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.763 9.980 -5.496 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.985 8.805 -4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.887 8.393 -6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.027 11.137 -7.704 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.192 9.587 -8.562 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.458 10.827 -8.716 1.00 0.00 H new ATOM 166 N LEU A 68 -6.302 6.390 -6.734 1.00 0.00 N ATOM 167 CA LEU A 68 -7.233 5.329 -7.222 1.00 0.00 C ATOM 168 C LEU A 68 -8.539 5.492 -6.457 1.00 0.00 C ATOM 169 O LEU A 68 -9.606 5.253 -6.987 1.00 0.00 O ATOM 170 CB LEU A 68 -6.655 3.922 -6.944 1.00 0.00 C ATOM 171 CG LEU A 68 -5.169 3.816 -7.367 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.682 2.367 -7.160 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.957 4.214 -8.842 1.00 0.00 C ATOM 0 H LEU A 68 -5.429 6.066 -6.317 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.381 5.428 -8.297 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.748 3.695 -5.882 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.240 3.176 -7.482 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.598 4.507 -6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.636 2.289 -7.457 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.782 2.096 -6.109 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.283 1.691 -7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.900 4.125 -9.095 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.541 3.555 -9.484 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.280 5.244 -8.991 1.00 0.00 H new ATOM 185 N PHE A 69 -8.407 5.912 -5.225 1.00 0.00 N ATOM 186 CA PHE A 69 -9.626 6.104 -4.387 1.00 0.00 C ATOM 187 C PHE A 69 -10.561 7.040 -5.124 1.00 0.00 C ATOM 188 O PHE A 69 -11.754 6.830 -5.174 1.00 0.00 O ATOM 189 CB PHE A 69 -9.252 6.722 -3.019 1.00 0.00 C ATOM 190 CG PHE A 69 -10.526 6.883 -2.166 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.010 5.821 -1.423 1.00 0.00 C ATOM 192 CD2 PHE A 69 -11.207 8.089 -2.130 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.152 5.961 -0.661 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.348 8.230 -1.368 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.821 7.166 -0.634 1.00 0.00 C ATOM 0 H PHE A 69 -7.521 6.127 -4.769 1.00 0.00 H new ATOM 0 HA PHE A 69 -10.104 5.141 -4.209 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.534 6.085 -2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.773 7.690 -3.163 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.490 4.875 -1.439 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.841 8.927 -2.704 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.522 5.126 -0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.870 9.175 -1.347 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.715 7.275 -0.038 1.00 0.00 H new ATOM 205 N ILE A 70 -9.979 8.050 -5.694 1.00 0.00 N ATOM 206 CA ILE A 70 -10.789 9.039 -6.446 1.00 0.00 C ATOM 207 C ILE A 70 -11.368 8.421 -7.708 1.00 0.00 C ATOM 208 O ILE A 70 -12.543 8.527 -8.005 1.00 0.00 O ATOM 209 CB ILE A 70 -9.889 10.241 -6.765 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.510 10.826 -5.367 1.00 0.00 C ATOM 211 CG2 ILE A 70 -10.645 11.258 -7.652 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.351 12.335 -5.395 1.00 0.00 C ATOM 0 H ILE A 70 -8.976 8.234 -5.672 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.638 9.367 -5.846 1.00 0.00 H new ATOM 0 HB ILE A 70 -8.997 9.974 -7.332 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.280 10.558 -4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.580 10.372 -5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -9.994 12.105 -7.870 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -10.941 10.778 -8.585 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.533 11.609 -7.127 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.088 12.692 -4.399 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.562 12.605 -6.097 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.289 12.794 -5.709 1.00 0.00 H new ATOM 224 N HIS A 71 -10.499 7.765 -8.415 1.00 0.00 N ATOM 225 CA HIS A 71 -10.926 7.114 -9.689 1.00 0.00 C ATOM 226 C HIS A 71 -11.975 6.023 -9.478 1.00 0.00 C ATOM 227 O HIS A 71 -12.797 5.785 -10.342 1.00 0.00 O ATOM 228 CB HIS A 71 -9.673 6.527 -10.375 1.00 0.00 C ATOM 229 CG HIS A 71 -8.648 7.646 -10.630 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.398 7.398 -10.888 1.00 0.00 N ATOM 231 CD2 HIS A 71 -8.864 9.007 -10.623 1.00 0.00 C ATOM 232 CE1 HIS A 71 -6.913 8.604 -11.026 1.00 0.00 C ATOM 233 NE2 HIS A 71 -7.736 9.611 -10.880 1.00 0.00 N ATOM 0 H HIS A 71 -9.515 7.648 -8.172 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.398 7.870 -10.317 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.232 5.753 -9.747 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.951 6.054 -11.317 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.810 9.493 -10.436 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -5.869 8.764 -11.253 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -7.545 10.611 -10.949 1.00 0.00 H new ATOM 241 N PHE A 72 -11.946 5.394 -8.333 1.00 0.00 N ATOM 242 CA PHE A 72 -12.919 4.316 -8.046 1.00 0.00 C ATOM 243 C PHE A 72 -14.124 4.953 -7.395 1.00 0.00 C ATOM 244 O PHE A 72 -15.239 4.559 -7.674 1.00 0.00 O ATOM 245 CB PHE A 72 -12.276 3.270 -7.098 1.00 0.00 C ATOM 246 CG PHE A 72 -11.312 2.324 -7.856 1.00 0.00 C ATOM 247 CD1 PHE A 72 -10.296 2.809 -8.662 1.00 0.00 C ATOM 248 CD2 PHE A 72 -11.455 0.951 -7.732 1.00 0.00 C ATOM 249 CE1 PHE A 72 -9.445 1.950 -9.326 1.00 0.00 C ATOM 250 CE2 PHE A 72 -10.602 0.091 -8.398 1.00 0.00 C ATOM 251 CZ PHE A 72 -9.597 0.590 -9.196 1.00 0.00 C ATOM 0 H PHE A 72 -11.282 5.587 -7.583 1.00 0.00 H new ATOM 0 HA PHE A 72 -13.215 3.803 -8.961 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -11.733 3.784 -6.305 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -13.060 2.683 -6.619 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -10.168 3.876 -8.772 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -12.240 0.549 -7.109 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -8.657 2.347 -9.949 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -10.724 -0.977 -8.292 1.00 0.00 H new ATOM 0 HZ PHE A 72 -8.932 -0.083 -9.717 1.00 0.00 H new ATOM 261 N ARG A 73 -13.881 5.925 -6.551 1.00 0.00 N ATOM 262 CA ARG A 73 -15.041 6.575 -5.886 1.00 0.00 C ATOM 263 C ARG A 73 -15.924 7.211 -6.954 1.00 0.00 C ATOM 264 O ARG A 73 -17.136 7.099 -6.924 1.00 0.00 O ATOM 265 CB ARG A 73 -14.568 7.671 -4.886 1.00 0.00 C ATOM 266 CG ARG A 73 -15.823 8.370 -4.282 1.00 0.00 C ATOM 267 CD ARG A 73 -15.422 9.382 -3.193 1.00 0.00 C ATOM 268 NE ARG A 73 -16.635 10.162 -2.775 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.653 9.566 -2.216 1.00 0.00 C ATOM 270 NH1 ARG A 73 -17.584 9.278 -0.951 1.00 0.00 N ATOM 271 NH2 ARG A 73 -18.697 9.285 -2.943 1.00 0.00 N ATOM 0 H ARG A 73 -12.959 6.285 -6.302 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.597 5.821 -5.329 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.966 7.226 -4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.937 8.400 -5.395 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.375 8.880 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.492 7.621 -3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -14.996 8.862 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -14.654 10.056 -3.571 1.00 0.00 H new ATOM 0 HE ARG A 73 -16.664 11.170 -2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -16.748 9.518 -0.418 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -18.366 8.812 -0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -18.710 9.531 -3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -19.501 8.819 -2.522 1.00 0.00 H new ATOM 285 N ILE A 74 -15.272 7.869 -7.870 1.00 0.00 N ATOM 286 CA ILE A 74 -16.005 8.537 -8.975 1.00 0.00 C ATOM 287 C ILE A 74 -16.385 7.479 -10.013 1.00 0.00 C ATOM 288 O ILE A 74 -17.489 7.466 -10.521 1.00 0.00 O ATOM 289 CB ILE A 74 -15.076 9.622 -9.575 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.803 10.677 -8.460 1.00 0.00 C ATOM 291 CG2 ILE A 74 -15.752 10.282 -10.797 1.00 0.00 C ATOM 292 CD1 ILE A 74 -13.942 11.839 -8.986 1.00 0.00 C ATOM 0 H ILE A 74 -14.258 7.972 -7.899 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.921 9.015 -8.627 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.138 9.183 -9.914 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.750 11.065 -8.084 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.298 10.199 -7.620 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.091 11.043 -11.211 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -15.953 9.525 -11.555 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.689 10.745 -10.488 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.770 12.557 -8.184 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -12.986 11.453 -9.338 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.460 12.332 -9.809 1.00 0.00 H new ATOM 304 N GLY A 75 -15.462 6.605 -10.313 1.00 0.00 N ATOM 305 CA GLY A 75 -15.742 5.537 -11.318 1.00 0.00 C ATOM 306 C GLY A 75 -16.877 4.597 -10.908 1.00 0.00 C ATOM 307 O GLY A 75 -17.897 4.528 -11.567 1.00 0.00 O ATOM 0 H GLY A 75 -14.527 6.584 -9.906 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.993 6.003 -12.271 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.836 4.952 -11.477 1.00 0.00 H new ATOM 311 N CYS A 76 -16.697 3.896 -9.819 1.00 0.00 N ATOM 312 CA CYS A 76 -17.738 2.929 -9.323 1.00 0.00 C ATOM 313 C CYS A 76 -19.143 3.484 -9.106 1.00 0.00 C ATOM 314 O CYS A 76 -20.080 2.780 -8.787 1.00 0.00 O ATOM 315 CB CYS A 76 -17.235 2.307 -8.006 1.00 0.00 C ATOM 316 SG CYS A 76 -15.632 1.465 -8.016 1.00 0.00 S ATOM 0 H CYS A 76 -15.860 3.950 -9.238 1.00 0.00 H new ATOM 0 HA CYS A 76 -17.856 2.203 -10.127 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.190 3.100 -7.259 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -17.985 1.592 -7.668 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.374 1.009 -6.826 1.00 0.00 H new ATOM 322 N ARG A 77 -19.248 4.748 -9.307 1.00 0.00 N ATOM 323 CA ARG A 77 -20.540 5.467 -9.142 1.00 0.00 C ATOM 324 C ARG A 77 -21.422 5.077 -10.337 1.00 0.00 C ATOM 325 O ARG A 77 -22.633 5.084 -10.261 1.00 0.00 O ATOM 326 CB ARG A 77 -20.177 6.974 -9.095 1.00 0.00 C ATOM 327 CG ARG A 77 -21.231 7.876 -8.416 1.00 0.00 C ATOM 328 CD ARG A 77 -22.491 8.074 -9.264 1.00 0.00 C ATOM 329 NE ARG A 77 -23.256 9.183 -8.617 1.00 0.00 N ATOM 330 CZ ARG A 77 -24.517 9.045 -8.316 1.00 0.00 C ATOM 331 NH1 ARG A 77 -24.871 8.049 -7.560 1.00 0.00 N ATOM 332 NH2 ARG A 77 -25.371 9.908 -8.783 1.00 0.00 N ATOM 0 H ARG A 77 -18.470 5.344 -9.589 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.096 5.220 -8.238 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.229 7.088 -8.569 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.020 7.327 -10.114 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.511 7.439 -7.458 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -20.786 8.848 -8.205 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -22.233 8.327 -10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -23.084 7.160 -9.300 1.00 0.00 H new ATOM 0 HE ARG A 77 -22.784 10.062 -8.407 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -24.168 7.395 -7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -25.852 7.921 -7.311 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -25.050 10.675 -9.373 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -26.362 9.817 -8.559 1.00 0.00 H new ATOM 346 N HIS A 78 -20.775 4.730 -11.418 1.00 0.00 N ATOM 347 CA HIS A 78 -21.505 4.327 -12.656 1.00 0.00 C ATOM 348 C HIS A 78 -22.530 3.209 -12.365 1.00 0.00 C ATOM 349 O HIS A 78 -23.600 3.189 -12.939 1.00 0.00 O ATOM 350 CB HIS A 78 -20.462 3.847 -13.695 1.00 0.00 C ATOM 351 CG HIS A 78 -20.099 2.376 -13.447 1.00 0.00 C ATOM 352 ND1 HIS A 78 -20.770 1.406 -13.996 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.099 1.875 -12.661 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.151 0.360 -13.521 1.00 0.00 C ATOM 355 NE2 HIS A 78 -19.144 0.573 -12.715 1.00 0.00 N ATOM 0 H HIS A 78 -19.758 4.708 -11.497 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.062 5.180 -13.043 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -20.862 3.965 -14.702 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.566 4.465 -13.633 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.568 1.451 -14.630 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -18.391 2.459 -12.091 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -20.458 -0.642 -13.783 1.00 0.00 H new ATOM 363 N SER A 79 -22.142 2.313 -11.487 1.00 0.00 N ATOM 364 CA SER A 79 -23.016 1.150 -11.084 1.00 0.00 C ATOM 365 C SER A 79 -22.191 0.176 -10.206 1.00 0.00 C ATOM 366 O SER A 79 -22.184 -1.025 -10.427 1.00 0.00 O ATOM 367 CB SER A 79 -23.530 0.410 -12.366 1.00 0.00 C ATOM 368 OG SER A 79 -24.362 -0.643 -11.901 1.00 0.00 O ATOM 0 H SER A 79 -21.236 2.335 -11.019 1.00 0.00 H new ATOM 0 HA SER A 79 -23.873 1.512 -10.517 1.00 0.00 H new ATOM 0 HB2 SER A 79 -24.085 1.089 -13.013 1.00 0.00 H new ATOM 0 HB3 SER A 79 -22.698 0.020 -12.952 1.00 0.00 H new ATOM 0 HG SER A 79 -23.865 -1.194 -11.260 1.00 0.00 H new ATOM 374 N ARG A 80 -21.514 0.731 -9.232 1.00 0.00 N ATOM 375 CA ARG A 80 -20.650 -0.042 -8.272 1.00 0.00 C ATOM 376 C ARG A 80 -19.832 -1.141 -8.977 1.00 0.00 C ATOM 377 O ARG A 80 -19.574 -2.197 -8.433 1.00 0.00 O ATOM 378 CB ARG A 80 -21.574 -0.651 -7.187 1.00 0.00 C ATOM 379 CG ARG A 80 -20.731 -1.170 -5.976 1.00 0.00 C ATOM 380 CD ARG A 80 -21.626 -1.922 -4.986 1.00 0.00 C ATOM 381 NE ARG A 80 -22.663 -0.976 -4.484 1.00 0.00 N ATOM 382 CZ ARG A 80 -23.450 -1.343 -3.517 1.00 0.00 C ATOM 383 NH1 ARG A 80 -24.552 -1.966 -3.816 1.00 0.00 N ATOM 384 NH2 ARG A 80 -23.102 -1.071 -2.293 1.00 0.00 N ATOM 0 H ARG A 80 -21.523 1.735 -9.052 1.00 0.00 H new ATOM 0 HA ARG A 80 -19.922 0.633 -7.822 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -22.287 0.099 -6.846 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -22.153 -1.471 -7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -19.938 -1.828 -6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -20.248 -0.331 -5.475 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -22.095 -2.777 -5.472 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -21.034 -2.311 -4.158 1.00 0.00 H new ATOM 0 HE ARG A 80 -22.754 -0.048 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -24.782 -2.156 -4.791 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -25.186 -2.264 -3.075 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -22.227 -0.580 -2.109 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -23.704 -1.349 -1.518 1.00 0.00 H new ATOM 398 N ILE A 81 -19.437 -0.875 -10.198 1.00 0.00 N ATOM 399 CA ILE A 81 -18.631 -1.877 -10.980 1.00 0.00 C ATOM 400 C ILE A 81 -19.312 -3.270 -11.051 1.00 0.00 C ATOM 401 O ILE A 81 -18.761 -4.235 -11.535 1.00 0.00 O ATOM 402 CB ILE A 81 -17.235 -1.902 -10.285 1.00 0.00 C ATOM 403 CG1 ILE A 81 -16.524 -0.524 -10.427 1.00 0.00 C ATOM 404 CG2 ILE A 81 -16.367 -3.025 -10.811 1.00 0.00 C ATOM 405 CD1 ILE A 81 -16.091 -0.210 -11.882 1.00 0.00 C ATOM 0 H ILE A 81 -19.636 -0.005 -10.692 1.00 0.00 H new ATOM 0 HA ILE A 81 -18.541 -1.594 -12.029 1.00 0.00 H new ATOM 0 HB ILE A 81 -17.397 -2.093 -9.224 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -17.193 0.261 -10.076 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -15.646 -0.507 -9.781 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -15.403 -3.009 -10.302 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -16.858 -3.981 -10.628 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -16.214 -2.895 -11.882 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -15.602 0.764 -11.914 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -15.398 -0.976 -12.229 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -16.969 -0.196 -12.528 1.00 0.00 H new ATOM 417 N GLY A 82 -20.518 -3.324 -10.573 1.00 0.00 N ATOM 418 CA GLY A 82 -21.353 -4.570 -10.542 1.00 0.00 C ATOM 419 C GLY A 82 -21.268 -5.398 -11.811 1.00 0.00 C ATOM 420 O GLY A 82 -21.266 -6.610 -11.778 1.00 0.00 O ATOM 0 H GLY A 82 -20.992 -2.511 -10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -21.041 -5.184 -9.697 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -22.393 -4.294 -10.368 1.00 0.00 H new ATOM 424 N VAL A 83 -21.196 -4.697 -12.906 1.00 0.00 N ATOM 425 CA VAL A 83 -21.107 -5.336 -14.250 1.00 0.00 C ATOM 426 C VAL A 83 -19.967 -6.376 -14.254 1.00 0.00 C ATOM 427 O VAL A 83 -20.022 -7.386 -14.927 1.00 0.00 O ATOM 428 CB VAL A 83 -20.870 -4.195 -15.273 1.00 0.00 C ATOM 429 CG1 VAL A 83 -20.950 -4.752 -16.688 1.00 0.00 C ATOM 430 CG2 VAL A 83 -21.957 -3.095 -15.120 1.00 0.00 C ATOM 0 H VAL A 83 -21.195 -3.677 -12.927 1.00 0.00 H new ATOM 0 HA VAL A 83 -22.018 -5.873 -14.512 1.00 0.00 H new ATOM 0 HB VAL A 83 -19.885 -3.766 -15.087 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -20.783 -3.948 -17.405 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -20.188 -5.520 -16.820 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -21.936 -5.186 -16.853 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -21.776 -2.302 -15.845 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -22.941 -3.529 -15.295 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -21.917 -2.682 -14.112 1.00 0.00 H new ATOM 440 N THR A 84 -18.963 -6.064 -13.488 1.00 0.00 N ATOM 441 CA THR A 84 -17.767 -6.936 -13.346 1.00 0.00 C ATOM 442 C THR A 84 -17.243 -6.810 -11.905 1.00 0.00 C ATOM 443 O THR A 84 -16.349 -6.026 -11.636 1.00 0.00 O ATOM 444 CB THR A 84 -16.665 -6.496 -14.345 1.00 0.00 C ATOM 445 OG1 THR A 84 -16.370 -5.131 -14.063 1.00 0.00 O ATOM 446 CG2 THR A 84 -17.156 -6.445 -15.796 1.00 0.00 C ATOM 0 H THR A 84 -18.921 -5.208 -12.934 1.00 0.00 H new ATOM 0 HA THR A 84 -18.035 -7.971 -13.560 1.00 0.00 H new ATOM 0 HB THR A 84 -15.842 -7.203 -14.240 1.00 0.00 H new ATOM 0 HG1 THR A 84 -16.128 -5.037 -13.118 1.00 0.00 H new ATOM 0 HG21 THR A 84 -16.339 -6.131 -16.446 1.00 0.00 H new ATOM 0 HG22 THR A 84 -17.500 -7.434 -16.099 1.00 0.00 H new ATOM 0 HG23 THR A 84 -17.978 -5.734 -15.877 1.00 0.00 H new ATOM 454 N ARG A 85 -17.789 -7.564 -10.996 1.00 0.00 N ATOM 455 CA ARG A 85 -17.297 -7.464 -9.586 1.00 0.00 C ATOM 456 C ARG A 85 -15.903 -8.087 -9.497 1.00 0.00 C ATOM 457 O ARG A 85 -15.729 -9.228 -9.118 1.00 0.00 O ATOM 458 CB ARG A 85 -18.286 -8.195 -8.632 1.00 0.00 C ATOM 459 CG ARG A 85 -19.365 -7.221 -8.105 1.00 0.00 C ATOM 460 CD ARG A 85 -18.686 -6.087 -7.287 1.00 0.00 C ATOM 461 NE ARG A 85 -19.714 -5.380 -6.473 1.00 0.00 N ATOM 462 CZ ARG A 85 -20.064 -5.893 -5.325 1.00 0.00 C ATOM 463 NH1 ARG A 85 -19.339 -5.625 -4.278 1.00 0.00 N ATOM 464 NH2 ARG A 85 -21.116 -6.655 -5.265 1.00 0.00 N ATOM 0 H ARG A 85 -18.540 -8.235 -11.157 1.00 0.00 H new ATOM 0 HA ARG A 85 -17.239 -6.418 -9.286 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -18.763 -9.021 -9.159 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -17.738 -8.625 -7.794 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -19.925 -6.797 -8.938 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -20.079 -7.757 -7.480 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -17.915 -6.503 -6.638 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -18.192 -5.385 -7.959 1.00 0.00 H new ATOM 0 HE ARG A 85 -20.136 -4.513 -6.806 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -18.518 -5.026 -4.366 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -19.592 -6.014 -3.370 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -21.657 -6.845 -6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -21.401 -7.062 -4.374 1.00 0.00 H new ATOM 478 N GLN A 86 -14.941 -7.283 -9.867 1.00 0.00 N ATOM 479 CA GLN A 86 -13.506 -7.685 -9.860 1.00 0.00 C ATOM 480 C GLN A 86 -13.383 -8.938 -10.762 1.00 0.00 C ATOM 481 O GLN A 86 -13.093 -10.016 -10.267 1.00 0.00 O ATOM 482 CB GLN A 86 -13.086 -7.956 -8.370 1.00 0.00 C ATOM 483 CG GLN A 86 -11.550 -8.116 -8.299 1.00 0.00 C ATOM 484 CD GLN A 86 -11.128 -8.398 -6.862 1.00 0.00 C ATOM 485 OE1 GLN A 86 -10.544 -9.414 -6.561 1.00 0.00 O ATOM 486 NE2 GLN A 86 -11.395 -7.537 -5.926 1.00 0.00 N ATOM 487 OXT GLN A 86 -13.600 -8.726 -11.944 1.00 0.00 O ATOM 0 H GLN A 86 -15.100 -6.327 -10.186 1.00 0.00 H new ATOM 0 HA GLN A 86 -12.840 -6.916 -10.250 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -13.408 -7.133 -7.733 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -13.576 -8.857 -7.999 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -11.229 -8.930 -8.949 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -11.063 -7.210 -8.660 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -11.886 -6.673 -6.153 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -11.113 -7.726 -4.964 1.00 0.00 H new TER 496 GLN A 86