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= -11.1! C(o=-11!,f=-3.8!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.464 X(o=-0.46,f=-0.13) USER MOD Single : A 76 CYS SG : rot 67:sc= 0.952 USER MOD Single : A 78 HIS : no HE2:sc= -2.23 K(o=-2.2,f=-8.3!) USER MOD Single : A 79 SER OG : rot -49:sc= 1.17 USER MOD Single : A 84 THR OG1 : rot 68:sc= 0.772 USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 3.099 4.439 2.721 1.00 0.00 N ATOM 2 CA ALA A 59 4.130 3.902 1.787 1.00 0.00 C ATOM 3 C ALA A 59 3.583 3.951 0.349 1.00 0.00 C ATOM 4 O ALA A 59 2.421 4.251 0.133 1.00 0.00 O ATOM 5 CB ALA A 59 4.469 2.446 2.179 1.00 0.00 C ATOM 0 HA ALA A 59 5.036 4.505 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.223 2.052 1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.855 2.424 3.198 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.569 1.834 2.118 1.00 0.00 H new ATOM 13 N ILE A 60 4.423 3.651 -0.608 1.00 0.00 N ATOM 14 CA ILE A 60 3.987 3.671 -2.043 1.00 0.00 C ATOM 15 C ILE A 60 2.677 2.912 -2.217 1.00 0.00 C ATOM 16 O ILE A 60 1.753 3.397 -2.846 1.00 0.00 O ATOM 17 CB ILE A 60 5.137 3.041 -2.914 1.00 0.00 C ATOM 18 CG1 ILE A 60 6.390 3.977 -3.007 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.660 2.763 -4.366 1.00 0.00 C ATOM 20 CD1 ILE A 60 7.101 4.208 -1.653 1.00 0.00 C ATOM 0 H ILE A 60 5.398 3.391 -0.459 1.00 0.00 H new ATOM 0 HA ILE A 60 3.805 4.695 -2.368 1.00 0.00 H new ATOM 0 HB ILE A 60 5.407 2.111 -2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 60 7.102 3.546 -3.711 1.00 0.00 H new ATOM 0 HG13 ILE A 60 6.082 4.940 -3.414 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.478 2.328 -4.941 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.821 2.068 -4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.346 3.698 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.958 4.866 -1.799 1.00 0.00 H new ATOM 0 HD12 ILE A 60 6.406 4.668 -0.951 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.441 3.253 -1.253 1.00 0.00 H new ATOM 32 N ILE A 61 2.612 1.749 -1.636 1.00 0.00 N ATOM 33 CA ILE A 61 1.374 0.947 -1.766 1.00 0.00 C ATOM 34 C ILE A 61 0.158 1.507 -1.024 1.00 0.00 C ATOM 35 O ILE A 61 -0.824 0.822 -0.821 1.00 0.00 O ATOM 36 CB ILE A 61 1.659 -0.516 -1.289 1.00 0.00 C ATOM 37 CG1 ILE A 61 2.848 -0.634 -0.301 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.828 -1.449 -2.512 1.00 0.00 C ATOM 39 CD1 ILE A 61 4.233 -0.689 -1.009 1.00 0.00 C ATOM 0 H ILE A 61 3.356 1.325 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 61 1.105 0.980 -2.822 1.00 0.00 H new ATOM 0 HB ILE A 61 0.789 -0.837 -0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.830 0.216 0.382 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.721 -1.532 0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.026 -2.465 -2.170 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.915 -1.438 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.662 -1.102 -3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.021 -0.771 -0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 61 4.269 -1.554 -1.671 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.380 0.220 -1.592 1.00 0.00 H new ATOM 51 N ARG A 62 0.252 2.748 -0.640 1.00 0.00 N ATOM 52 CA ARG A 62 -0.852 3.431 0.077 1.00 0.00 C ATOM 53 C ARG A 62 -1.041 4.775 -0.553 1.00 0.00 C ATOM 54 O ARG A 62 -2.149 5.169 -0.857 1.00 0.00 O ATOM 55 CB ARG A 62 -0.496 3.598 1.570 1.00 0.00 C ATOM 56 CG ARG A 62 -0.398 2.225 2.258 1.00 0.00 C ATOM 57 CD ARG A 62 -1.789 1.580 2.305 1.00 0.00 C ATOM 58 NE ARG A 62 -1.660 0.235 2.928 1.00 0.00 N ATOM 59 CZ ARG A 62 -2.738 -0.464 3.136 1.00 0.00 C ATOM 60 NH1 ARG A 62 -3.486 -0.774 2.116 1.00 0.00 N ATOM 61 NH2 ARG A 62 -3.028 -0.822 4.352 1.00 0.00 N ATOM 0 H ARG A 62 1.073 3.331 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.767 2.843 0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.451 4.128 1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.254 4.206 2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 62 0.295 1.582 1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -0.003 2.339 3.268 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.476 2.201 2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.202 1.495 1.300 1.00 0.00 H new ATOM 0 HE ARG A 62 -0.744 -0.132 3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.222 -0.470 1.179 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.336 -1.321 2.254 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.415 -0.555 5.122 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.868 -1.370 4.536 1.00 0.00 H new ATOM 75 N ILE A 63 0.039 5.453 -0.762 1.00 0.00 N ATOM 76 CA ILE A 63 -0.050 6.774 -1.370 1.00 0.00 C ATOM 77 C ILE A 63 -0.743 6.748 -2.741 1.00 0.00 C ATOM 78 O ILE A 63 -1.670 7.500 -2.982 1.00 0.00 O ATOM 79 CB ILE A 63 1.386 7.264 -1.398 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.757 7.516 0.107 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.502 8.489 -2.281 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.754 8.638 0.269 1.00 0.00 C ATOM 0 H ILE A 63 0.982 5.139 -0.533 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.684 7.459 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 63 2.086 6.550 -1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.853 7.752 0.668 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.168 6.602 0.536 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.537 8.832 -2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.191 8.237 -3.295 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.862 9.281 -1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.979 8.775 1.327 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.670 8.391 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.334 9.559 -0.134 1.00 0.00 H new ATOM 94 N LEU A 64 -0.291 5.874 -3.605 1.00 0.00 N ATOM 95 CA LEU A 64 -0.939 5.831 -4.956 1.00 0.00 C ATOM 96 C LEU A 64 -2.373 5.296 -4.901 1.00 0.00 C ATOM 97 O LEU A 64 -3.206 5.603 -5.735 1.00 0.00 O ATOM 98 CB LEU A 64 -0.092 4.936 -5.913 1.00 0.00 C ATOM 99 CG LEU A 64 1.300 5.554 -6.297 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.130 6.934 -6.974 1.00 0.00 C ATOM 101 CD2 LEU A 64 2.238 5.704 -5.086 1.00 0.00 C ATOM 0 H LEU A 64 0.468 5.212 -3.446 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.983 6.855 -5.327 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.070 3.967 -5.440 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.662 4.755 -6.824 1.00 0.00 H new ATOM 0 HG LEU A 64 1.755 4.852 -6.996 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.110 7.338 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.536 6.823 -7.881 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.624 7.615 -6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.185 6.136 -5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.776 6.358 -4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.419 4.725 -4.642 1.00 0.00 H new ATOM 113 N GLN A 65 -2.633 4.520 -3.893 1.00 0.00 N ATOM 114 CA GLN A 65 -3.987 3.923 -3.735 1.00 0.00 C ATOM 115 C GLN A 65 -5.069 4.955 -3.505 1.00 0.00 C ATOM 116 O GLN A 65 -6.236 4.665 -3.665 1.00 0.00 O ATOM 117 CB GLN A 65 -3.877 2.929 -2.575 1.00 0.00 C ATOM 118 CG GLN A 65 -3.081 1.653 -3.019 1.00 0.00 C ATOM 119 CD GLN A 65 -1.776 1.986 -3.767 1.00 0.00 C ATOM 120 OE1 GLN A 65 -1.585 1.605 -4.902 1.00 0.00 O ATOM 121 NE2 GLN A 65 -0.844 2.695 -3.191 1.00 0.00 N ATOM 0 H GLN A 65 -1.963 4.270 -3.165 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.292 3.425 -4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.376 3.401 -1.730 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.873 2.644 -2.237 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.846 1.054 -2.139 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.715 1.041 -3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -0.975 3.030 -2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 65 0.015 2.914 -3.695 1.00 0.00 H new ATOM 130 N GLN A 66 -4.676 6.137 -3.147 1.00 0.00 N ATOM 131 CA GLN A 66 -5.666 7.204 -2.902 1.00 0.00 C ATOM 132 C GLN A 66 -6.234 7.772 -4.206 1.00 0.00 C ATOM 133 O GLN A 66 -7.391 8.126 -4.304 1.00 0.00 O ATOM 134 CB GLN A 66 -4.974 8.278 -2.129 1.00 0.00 C ATOM 135 CG GLN A 66 -4.587 7.791 -0.725 1.00 0.00 C ATOM 136 CD GLN A 66 -4.282 9.051 0.062 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.951 9.382 1.016 1.00 0.00 O ATOM 138 NE2 GLN A 66 -3.285 9.802 -0.294 1.00 0.00 N ATOM 0 H GLN A 66 -3.702 6.410 -3.013 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.512 6.797 -2.348 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.080 8.597 -2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.625 9.148 -2.048 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.399 7.227 -0.266 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.721 7.130 -0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.710 9.540 -1.095 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.077 10.654 0.227 1.00 0.00 H new ATOM 147 N LEU A 67 -5.388 7.828 -5.193 1.00 0.00 N ATOM 148 CA LEU A 67 -5.833 8.377 -6.507 1.00 0.00 C ATOM 149 C LEU A 67 -6.788 7.380 -7.092 1.00 0.00 C ATOM 150 O LEU A 67 -7.827 7.714 -7.623 1.00 0.00 O ATOM 151 CB LEU A 67 -4.637 8.571 -7.408 1.00 0.00 C ATOM 152 CG LEU A 67 -3.868 9.813 -6.901 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.617 9.913 -7.719 1.00 0.00 C ATOM 154 CD2 LEU A 67 -4.674 11.132 -7.124 1.00 0.00 C ATOM 0 H LEU A 67 -4.416 7.521 -5.151 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.319 9.346 -6.393 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.996 7.690 -7.389 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.954 8.712 -8.441 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.681 9.699 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.039 10.779 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.022 9.009 -7.586 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.878 10.024 -8.771 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.096 11.979 -6.753 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.869 11.264 -8.188 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -5.620 11.075 -6.586 1.00 0.00 H new ATOM 166 N LEU A 68 -6.389 6.150 -6.955 1.00 0.00 N ATOM 167 CA LEU A 68 -7.235 5.053 -7.478 1.00 0.00 C ATOM 168 C LEU A 68 -8.456 5.041 -6.581 1.00 0.00 C ATOM 169 O LEU A 68 -9.560 4.840 -7.042 1.00 0.00 O ATOM 170 CB LEU A 68 -6.485 3.712 -7.372 1.00 0.00 C ATOM 171 CG LEU A 68 -5.061 3.813 -7.984 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.380 2.435 -7.883 1.00 0.00 C ATOM 173 CD2 LEU A 68 -5.121 4.241 -9.469 1.00 0.00 C ATOM 0 H LEU A 68 -5.520 5.860 -6.507 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.496 5.195 -8.527 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.413 3.414 -6.326 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.050 2.935 -7.887 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.496 4.565 -7.433 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.379 2.492 -8.310 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.312 2.138 -6.836 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.967 1.698 -8.432 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -4.110 4.303 -9.871 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.692 3.506 -10.037 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.603 5.215 -9.548 1.00 0.00 H new ATOM 185 N PHE A 69 -8.224 5.267 -5.311 1.00 0.00 N ATOM 186 CA PHE A 69 -9.394 5.269 -4.375 1.00 0.00 C ATOM 187 C PHE A 69 -10.451 6.186 -4.963 1.00 0.00 C ATOM 188 O PHE A 69 -11.610 5.842 -5.040 1.00 0.00 O ATOM 189 CB PHE A 69 -8.998 5.790 -2.965 1.00 0.00 C ATOM 190 CG PHE A 69 -10.255 5.824 -2.078 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.824 4.654 -1.613 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.838 7.034 -1.744 1.00 0.00 C ATOM 193 CE1 PHE A 69 -11.959 4.695 -0.827 1.00 0.00 C ATOM 194 CE2 PHE A 69 -11.969 7.074 -0.959 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.532 5.904 -0.502 1.00 0.00 C ATOM 0 H PHE A 69 -7.311 5.444 -4.892 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.763 4.250 -4.261 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.241 5.143 -2.522 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.562 6.786 -3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.379 3.703 -1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.402 7.955 -2.102 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.398 3.777 -0.466 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.414 8.024 -0.702 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.421 5.934 0.110 1.00 0.00 H new ATOM 205 N ILE A 70 -10.013 7.330 -5.383 1.00 0.00 N ATOM 206 CA ILE A 70 -10.970 8.295 -5.974 1.00 0.00 C ATOM 207 C ILE A 70 -11.443 7.915 -7.373 1.00 0.00 C ATOM 208 O ILE A 70 -12.622 7.937 -7.667 1.00 0.00 O ATOM 209 CB ILE A 70 -10.292 9.671 -5.963 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.086 9.991 -4.443 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.192 10.712 -6.669 1.00 0.00 C ATOM 212 CD1 ILE A 70 -10.205 11.473 -4.139 1.00 0.00 C ATOM 0 H ILE A 70 -9.042 7.639 -5.344 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.881 8.299 -5.375 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.344 9.692 -6.501 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.823 9.443 -3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.103 9.637 -4.131 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.702 11.685 -6.656 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.362 10.405 -7.701 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.147 10.780 -6.148 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.054 11.639 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.450 12.022 -4.702 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -11.197 11.824 -4.424 1.00 0.00 H new ATOM 224 N HIS A 71 -10.522 7.556 -8.209 1.00 0.00 N ATOM 225 CA HIS A 71 -10.896 7.177 -9.608 1.00 0.00 C ATOM 226 C HIS A 71 -11.694 5.878 -9.667 1.00 0.00 C ATOM 227 O HIS A 71 -12.361 5.606 -10.645 1.00 0.00 O ATOM 228 CB HIS A 71 -9.613 7.029 -10.446 1.00 0.00 C ATOM 229 CG HIS A 71 -8.794 8.328 -10.411 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.557 8.362 -10.805 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.188 9.575 -9.989 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.253 9.619 -10.608 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.183 10.399 -10.121 1.00 0.00 N ATOM 0 H HIS A 71 -9.526 7.505 -7.995 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.533 7.966 -10.008 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.014 6.204 -10.061 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.871 6.782 -11.476 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.167 9.831 -9.611 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.269 9.999 -10.839 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.136 11.394 -9.901 1.00 0.00 H new ATOM 241 N PHE A 72 -11.612 5.112 -8.616 1.00 0.00 N ATOM 242 CA PHE A 72 -12.330 3.824 -8.555 1.00 0.00 C ATOM 243 C PHE A 72 -13.609 4.050 -7.786 1.00 0.00 C ATOM 244 O PHE A 72 -14.668 3.642 -8.227 1.00 0.00 O ATOM 245 CB PHE A 72 -11.483 2.751 -7.821 1.00 0.00 C ATOM 246 CG PHE A 72 -10.213 2.293 -8.580 1.00 0.00 C ATOM 247 CD1 PHE A 72 -9.557 3.069 -9.525 1.00 0.00 C ATOM 248 CD2 PHE A 72 -9.705 1.037 -8.300 1.00 0.00 C ATOM 249 CE1 PHE A 72 -8.428 2.599 -10.168 1.00 0.00 C ATOM 250 CE2 PHE A 72 -8.579 0.567 -8.941 1.00 0.00 C ATOM 251 CZ PHE A 72 -7.938 1.346 -9.876 1.00 0.00 C ATOM 0 H PHE A 72 -11.065 5.335 -7.784 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.529 3.469 -9.566 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -11.186 3.146 -6.849 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -12.110 1.880 -7.633 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -9.934 4.053 -9.761 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -10.198 0.415 -7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -7.929 3.216 -10.901 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -8.199 -0.417 -8.708 1.00 0.00 H new ATOM 0 HZ PHE A 72 -7.056 0.977 -10.378 1.00 0.00 H new ATOM 261 N ARG A 73 -13.489 4.711 -6.657 1.00 0.00 N ATOM 262 CA ARG A 73 -14.726 4.935 -5.878 1.00 0.00 C ATOM 263 C ARG A 73 -15.662 5.813 -6.680 1.00 0.00 C ATOM 264 O ARG A 73 -16.853 5.568 -6.671 1.00 0.00 O ATOM 265 CB ARG A 73 -14.405 5.602 -4.508 1.00 0.00 C ATOM 266 CG ARG A 73 -15.654 5.481 -3.591 1.00 0.00 C ATOM 267 CD ARG A 73 -15.879 3.997 -3.193 1.00 0.00 C ATOM 268 NE ARG A 73 -17.229 3.859 -2.572 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.620 2.689 -2.156 1.00 0.00 C ATOM 270 NH1 ARG A 73 -17.102 2.210 -1.064 1.00 0.00 N ATOM 271 NH2 ARG A 73 -18.510 2.031 -2.841 1.00 0.00 N ATOM 0 H ARG A 73 -12.626 5.086 -6.264 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.201 3.974 -5.680 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.547 5.117 -4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.141 6.650 -4.650 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.519 6.089 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.533 5.865 -4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.801 3.356 -4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.108 3.674 -2.493 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.838 4.671 -2.475 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -16.404 2.749 -0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -17.394 1.295 -0.720 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -18.895 2.433 -3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -18.822 1.114 -2.523 1.00 0.00 H new ATOM 285 N ILE A 74 -15.138 6.812 -7.348 1.00 0.00 N ATOM 286 CA ILE A 74 -16.049 7.675 -8.154 1.00 0.00 C ATOM 287 C ILE A 74 -16.476 6.806 -9.340 1.00 0.00 C ATOM 288 O ILE A 74 -17.617 6.837 -9.749 1.00 0.00 O ATOM 289 CB ILE A 74 -15.288 8.960 -8.623 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.009 9.811 -7.344 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.153 9.769 -9.627 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.378 11.179 -7.690 1.00 0.00 C ATOM 0 H ILE A 74 -14.149 7.061 -7.370 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.915 8.019 -7.589 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.360 8.697 -9.130 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.941 9.968 -6.801 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.342 9.261 -6.680 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.608 10.659 -9.942 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.374 9.151 -10.497 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.086 10.066 -9.147 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.200 11.740 -6.773 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.432 11.023 -8.209 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -15.056 11.740 -8.333 1.00 0.00 H new ATOM 304 N GLY A 75 -15.566 6.034 -9.876 1.00 0.00 N ATOM 305 CA GLY A 75 -15.919 5.159 -11.035 1.00 0.00 C ATOM 306 C GLY A 75 -17.146 4.316 -10.673 1.00 0.00 C ATOM 307 O GLY A 75 -18.085 4.201 -11.438 1.00 0.00 O ATOM 0 H GLY A 75 -14.597 5.971 -9.563 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.127 5.767 -11.915 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -15.079 4.511 -11.287 1.00 0.00 H new ATOM 311 N CYS A 76 -17.122 3.758 -9.491 1.00 0.00 N ATOM 312 CA CYS A 76 -18.268 2.907 -9.034 1.00 0.00 C ATOM 313 C CYS A 76 -19.618 3.613 -8.965 1.00 0.00 C ATOM 314 O CYS A 76 -20.650 3.018 -8.728 1.00 0.00 O ATOM 315 CB CYS A 76 -17.912 2.324 -7.649 1.00 0.00 C ATOM 316 SG CYS A 76 -16.442 1.271 -7.546 1.00 0.00 S ATOM 0 H CYS A 76 -16.360 3.853 -8.820 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.398 2.132 -9.790 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.781 3.155 -6.956 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.766 1.747 -7.296 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.380 1.984 -7.778 1.00 0.00 H new ATOM 322 N ARG A 77 -19.572 4.879 -9.198 1.00 0.00 N ATOM 323 CA ARG A 77 -20.813 5.705 -9.164 1.00 0.00 C ATOM 324 C ARG A 77 -21.484 5.698 -10.525 1.00 0.00 C ATOM 325 O ARG A 77 -22.613 6.123 -10.658 1.00 0.00 O ATOM 326 CB ARG A 77 -20.474 7.139 -8.777 1.00 0.00 C ATOM 327 CG ARG A 77 -20.014 7.159 -7.300 1.00 0.00 C ATOM 328 CD ARG A 77 -19.774 8.602 -6.838 1.00 0.00 C ATOM 329 NE ARG A 77 -19.377 8.564 -5.397 1.00 0.00 N ATOM 330 CZ ARG A 77 -18.142 8.814 -5.055 1.00 0.00 C ATOM 331 NH1 ARG A 77 -17.248 7.883 -5.182 1.00 0.00 N ATOM 332 NH2 ARG A 77 -17.841 9.991 -4.596 1.00 0.00 N ATOM 0 H ARG A 77 -18.719 5.395 -9.415 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.493 5.280 -8.425 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.687 7.529 -9.423 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -21.344 7.782 -8.911 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -20.769 6.689 -6.670 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -19.099 6.577 -7.189 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -18.992 9.069 -7.437 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.676 9.200 -6.969 1.00 0.00 H new ATOM 0 HE ARG A 77 -20.070 8.343 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -17.513 6.968 -5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -16.280 8.066 -4.918 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -18.565 10.704 -4.507 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -16.881 10.202 -4.324 1.00 0.00 H new ATOM 346 N HIS A 78 -20.764 5.215 -11.501 1.00 0.00 N ATOM 347 CA HIS A 78 -21.284 5.134 -12.897 1.00 0.00 C ATOM 348 C HIS A 78 -22.638 4.403 -12.883 1.00 0.00 C ATOM 349 O HIS A 78 -23.524 4.706 -13.654 1.00 0.00 O ATOM 350 CB HIS A 78 -20.261 4.358 -13.767 1.00 0.00 C ATOM 351 CG HIS A 78 -20.437 2.834 -13.633 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.231 2.179 -14.428 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.852 1.978 -12.733 1.00 0.00 C ATOM 354 CE1 HIS A 78 -21.095 0.958 -13.981 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.288 0.771 -12.969 1.00 0.00 N ATOM 0 H HIS A 78 -19.813 4.864 -11.386 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.423 6.132 -13.313 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -20.379 4.647 -14.811 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.249 4.634 -13.472 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.806 2.526 -15.196 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.150 2.256 -11.961 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.629 0.134 -14.431 1.00 0.00 H new ATOM 363 N SER A 79 -22.704 3.450 -11.987 1.00 0.00 N ATOM 364 CA SER A 79 -23.924 2.593 -11.780 1.00 0.00 C ATOM 365 C SER A 79 -23.588 1.435 -10.821 1.00 0.00 C ATOM 366 O SER A 79 -24.175 0.369 -10.900 1.00 0.00 O ATOM 367 CB SER A 79 -24.403 2.048 -13.180 1.00 0.00 C ATOM 368 OG SER A 79 -25.507 1.166 -12.992 1.00 0.00 O ATOM 0 H SER A 79 -21.931 3.219 -11.363 1.00 0.00 H new ATOM 0 HA SER A 79 -24.728 3.178 -11.333 1.00 0.00 H new ATOM 0 HB2 SER A 79 -24.692 2.877 -13.826 1.00 0.00 H new ATOM 0 HB3 SER A 79 -23.586 1.525 -13.678 1.00 0.00 H new ATOM 0 HG SER A 79 -25.290 0.515 -12.292 1.00 0.00 H new ATOM 374 N ARG A 80 -22.659 1.674 -9.932 1.00 0.00 N ATOM 375 CA ARG A 80 -22.224 0.643 -8.934 1.00 0.00 C ATOM 376 C ARG A 80 -22.214 -0.766 -9.545 1.00 0.00 C ATOM 377 O ARG A 80 -22.663 -1.739 -8.974 1.00 0.00 O ATOM 378 CB ARG A 80 -23.188 0.775 -7.738 1.00 0.00 C ATOM 379 CG ARG A 80 -22.565 0.102 -6.507 1.00 0.00 C ATOM 380 CD ARG A 80 -23.424 0.418 -5.283 1.00 0.00 C ATOM 381 NE ARG A 80 -22.729 -0.174 -4.105 1.00 0.00 N ATOM 382 CZ ARG A 80 -23.384 -0.930 -3.272 1.00 0.00 C ATOM 383 NH1 ARG A 80 -23.842 -2.067 -3.707 1.00 0.00 N ATOM 384 NH2 ARG A 80 -23.549 -0.515 -2.049 1.00 0.00 N ATOM 0 H ARG A 80 -22.169 2.565 -9.852 1.00 0.00 H new ATOM 0 HA ARG A 80 -21.197 0.806 -8.609 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.386 1.827 -7.530 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.145 0.311 -7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -22.504 -0.976 -6.657 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -21.547 0.461 -6.356 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -23.542 1.495 -5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -24.424 -0.002 -5.393 1.00 0.00 H new ATOM 0 HE ARG A 80 -21.738 0.014 -3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -23.684 -2.343 -4.676 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -24.359 -2.682 -3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -23.168 0.386 -1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -24.059 -1.091 -1.379 1.00 0.00 H new ATOM 398 N ILE A 81 -21.688 -0.803 -10.744 1.00 0.00 N ATOM 399 CA ILE A 81 -21.548 -2.050 -11.568 1.00 0.00 C ATOM 400 C ILE A 81 -22.871 -2.805 -11.892 1.00 0.00 C ATOM 401 O ILE A 81 -22.912 -3.703 -12.717 1.00 0.00 O ATOM 402 CB ILE A 81 -20.521 -2.917 -10.784 1.00 0.00 C ATOM 403 CG1 ILE A 81 -19.183 -2.119 -10.540 1.00 0.00 C ATOM 404 CG2 ILE A 81 -20.240 -4.247 -11.497 1.00 0.00 C ATOM 405 CD1 ILE A 81 -18.413 -1.821 -11.850 1.00 0.00 C ATOM 0 H ILE A 81 -21.329 0.029 -11.212 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.211 -1.798 -12.574 1.00 0.00 H new ATOM 0 HB ILE A 81 -20.963 -3.151 -9.816 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -19.413 -1.179 -10.037 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -18.542 -2.691 -9.869 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -19.518 -4.824 -10.919 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.167 -4.813 -11.590 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.835 -4.049 -12.489 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -17.501 -1.270 -11.619 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -18.155 -2.759 -12.342 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -19.040 -1.224 -12.513 1.00 0.00 H new ATOM 417 N GLY A 82 -23.918 -2.395 -11.240 1.00 0.00 N ATOM 418 CA GLY A 82 -25.289 -2.985 -11.398 1.00 0.00 C ATOM 419 C GLY A 82 -25.674 -3.270 -12.847 1.00 0.00 C ATOM 420 O GLY A 82 -26.520 -4.098 -13.116 1.00 0.00 O ATOM 0 H GLY A 82 -23.883 -1.632 -10.564 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -25.343 -3.913 -10.828 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -26.020 -2.302 -10.965 1.00 0.00 H new ATOM 424 N VAL A 83 -25.040 -2.582 -13.754 1.00 0.00 N ATOM 425 CA VAL A 83 -25.312 -2.759 -15.211 1.00 0.00 C ATOM 426 C VAL A 83 -25.212 -4.256 -15.604 1.00 0.00 C ATOM 427 O VAL A 83 -25.773 -4.683 -16.594 1.00 0.00 O ATOM 428 CB VAL A 83 -24.278 -1.901 -15.982 1.00 0.00 C ATOM 429 CG1 VAL A 83 -24.677 -1.828 -17.449 1.00 0.00 C ATOM 430 CG2 VAL A 83 -24.223 -0.459 -15.422 1.00 0.00 C ATOM 0 H VAL A 83 -24.325 -1.886 -13.542 1.00 0.00 H new ATOM 0 HA VAL A 83 -26.323 -2.435 -15.460 1.00 0.00 H new ATOM 0 HB VAL A 83 -23.299 -2.367 -15.868 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -23.951 -1.225 -17.994 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -24.702 -2.833 -17.870 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -25.664 -1.374 -17.535 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -23.489 0.121 -15.982 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -25.204 0.007 -15.519 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -23.937 -0.488 -14.371 1.00 0.00 H new ATOM 440 N THR A 84 -24.489 -4.999 -14.804 1.00 0.00 N ATOM 441 CA THR A 84 -24.295 -6.475 -15.036 1.00 0.00 C ATOM 442 C THR A 84 -23.538 -6.790 -16.345 1.00 0.00 C ATOM 443 O THR A 84 -23.732 -7.801 -16.998 1.00 0.00 O ATOM 444 CB THR A 84 -25.703 -7.131 -15.028 1.00 0.00 C ATOM 445 OG1 THR A 84 -26.256 -6.734 -13.778 1.00 0.00 O ATOM 446 CG2 THR A 84 -25.651 -8.659 -14.854 1.00 0.00 C ATOM 0 H THR A 84 -24.011 -4.640 -13.978 1.00 0.00 H new ATOM 0 HA THR A 84 -23.667 -6.882 -14.243 1.00 0.00 H new ATOM 0 HB THR A 84 -26.218 -6.858 -15.949 1.00 0.00 H new ATOM 0 HG1 THR A 84 -26.416 -5.767 -13.783 1.00 0.00 H new ATOM 0 HG21 THR A 84 -26.664 -9.060 -14.856 1.00 0.00 H new ATOM 0 HG22 THR A 84 -25.085 -9.100 -15.674 1.00 0.00 H new ATOM 0 HG23 THR A 84 -25.167 -8.901 -13.908 1.00 0.00 H new ATOM 454 N ARG A 85 -22.668 -5.886 -16.698 1.00 0.00 N ATOM 455 CA ARG A 85 -21.860 -6.078 -17.945 1.00 0.00 C ATOM 456 C ARG A 85 -20.910 -7.267 -17.732 1.00 0.00 C ATOM 457 O ARG A 85 -19.901 -7.128 -17.068 1.00 0.00 O ATOM 458 CB ARG A 85 -21.013 -4.824 -18.247 1.00 0.00 C ATOM 459 CG ARG A 85 -21.904 -3.614 -18.541 1.00 0.00 C ATOM 460 CD ARG A 85 -20.993 -2.414 -18.853 1.00 0.00 C ATOM 461 NE ARG A 85 -21.851 -1.254 -19.232 1.00 0.00 N ATOM 462 CZ ARG A 85 -21.404 -0.038 -19.087 1.00 0.00 C ATOM 463 NH1 ARG A 85 -21.148 0.401 -17.888 1.00 0.00 N ATOM 464 NH2 ARG A 85 -21.231 0.689 -20.153 1.00 0.00 N ATOM 0 H ARG A 85 -22.479 -5.026 -16.184 1.00 0.00 H new ATOM 0 HA ARG A 85 -22.537 -6.258 -18.780 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -20.366 -4.605 -17.397 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -20.363 -5.017 -19.101 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -22.562 -3.822 -19.385 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -22.543 -3.395 -17.685 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -20.383 -2.166 -17.985 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -20.308 -2.659 -19.664 1.00 0.00 H new ATOM 0 HE ARG A 85 -22.787 -1.412 -19.605 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -21.298 -0.204 -17.081 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -20.798 1.350 -17.756 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -21.444 0.304 -21.073 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -20.882 1.644 -20.068 1.00 0.00 H new ATOM 478 N GLN A 86 -21.245 -8.406 -18.281 1.00 0.00 N ATOM 479 CA GLN A 86 -20.352 -9.594 -18.104 1.00 0.00 C ATOM 480 C GLN A 86 -19.131 -9.513 -19.042 1.00 0.00 C ATOM 481 O GLN A 86 -19.298 -8.978 -20.129 1.00 0.00 O ATOM 482 CB GLN A 86 -21.170 -10.886 -18.387 1.00 0.00 C ATOM 483 CG GLN A 86 -21.774 -10.907 -19.809 1.00 0.00 C ATOM 484 CD GLN A 86 -22.574 -12.200 -19.958 1.00 0.00 C ATOM 485 OE1 GLN A 86 -23.724 -12.269 -19.586 1.00 0.00 O ATOM 486 NE2 GLN A 86 -22.022 -13.249 -20.489 1.00 0.00 N ATOM 487 OXT GLN A 86 -18.096 -9.998 -18.617 1.00 0.00 O ATOM 0 H GLN A 86 -22.085 -8.566 -18.837 1.00 0.00 H new ATOM 0 HA GLN A 86 -19.979 -9.611 -17.080 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -20.526 -11.755 -18.257 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -21.972 -10.972 -17.654 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -22.417 -10.040 -19.964 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -20.985 -10.857 -20.560 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -21.054 -13.210 -20.808 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -22.556 -14.112 -20.587 1.00 0.00 H new TER 496 GLN A 86