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= -11.3! C(o=-11!,f=-6.4!) USER MOD Single : A 66 GLN : amide:sc= -0.662 K(o=-0.66,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.379 X(o=-0.38,f=-0.069) USER MOD Single : A 76 CYS SG : rot 84:sc= 0.119 USER MOD Single : A 78 HIS : no HE2:sc= -5.24! C(o=-5.2!,f=-12!) USER MOD Single : A 79 SER OG : rot 66:sc= 1.04 USER MOD Single : A 84 THR OG1 : rot 39:sc= 0.146 USER MOD Single : A 86 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 2.535 2.512 2.713 1.00 0.00 N ATOM 2 CA ALA A 59 3.592 2.295 1.683 1.00 0.00 C ATOM 3 C ALA A 59 3.048 2.727 0.305 1.00 0.00 C ATOM 4 O ALA A 59 1.928 3.192 0.191 1.00 0.00 O ATOM 5 CB ALA A 59 3.988 0.799 1.662 1.00 0.00 C ATOM 0 HA ALA A 59 4.475 2.888 1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.760 0.638 0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.369 0.510 2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.114 0.195 1.420 1.00 0.00 H new ATOM 13 N ILE A 60 3.848 2.558 -0.716 1.00 0.00 N ATOM 14 CA ILE A 60 3.419 2.948 -2.097 1.00 0.00 C ATOM 15 C ILE A 60 2.057 2.374 -2.484 1.00 0.00 C ATOM 16 O ILE A 60 1.305 3.003 -3.212 1.00 0.00 O ATOM 17 CB ILE A 60 4.558 2.484 -3.075 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.359 3.035 -4.513 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.679 0.946 -3.130 1.00 0.00 C ATOM 20 CD1 ILE A 60 4.545 4.574 -4.520 1.00 0.00 C ATOM 0 H ILE A 60 4.787 2.164 -0.654 1.00 0.00 H new ATOM 0 HA ILE A 60 3.280 4.028 -2.151 1.00 0.00 H new ATOM 0 HB ILE A 60 5.482 2.897 -2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.074 2.571 -5.192 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.363 2.779 -4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.478 0.668 -3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.907 0.563 -2.135 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.738 0.519 -3.476 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.404 4.953 -5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.812 5.032 -3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.550 4.821 -4.177 1.00 0.00 H new ATOM 32 N ILE A 61 1.769 1.209 -1.966 1.00 0.00 N ATOM 33 CA ILE A 61 0.479 0.576 -2.289 1.00 0.00 C ATOM 34 C ILE A 61 -0.712 1.323 -1.718 1.00 0.00 C ATOM 35 O ILE A 61 -1.841 1.018 -2.034 1.00 0.00 O ATOM 36 CB ILE A 61 0.456 -0.884 -1.780 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.347 -1.125 -0.541 1.00 0.00 C ATOM 38 CG2 ILE A 61 0.771 -1.859 -2.942 1.00 0.00 C ATOM 39 CD1 ILE A 61 2.814 -1.454 -0.923 1.00 0.00 C ATOM 0 H ILE A 61 2.374 0.679 -1.338 1.00 0.00 H new ATOM 0 HA ILE A 61 0.390 0.602 -3.375 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.555 -1.086 -1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.330 -0.239 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.934 -1.946 0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 61 0.752 -2.884 -2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.024 -1.743 -3.727 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.759 -1.637 -3.345 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.399 -1.615 -0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 61 2.837 -2.356 -1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.239 -0.623 -1.486 1.00 0.00 H new ATOM 51 N ARG A 62 -0.450 2.283 -0.888 1.00 0.00 N ATOM 52 CA ARG A 62 -1.552 3.078 -0.298 1.00 0.00 C ATOM 53 C ARG A 62 -1.393 4.490 -0.754 1.00 0.00 C ATOM 54 O ARG A 62 -2.344 5.123 -1.163 1.00 0.00 O ATOM 55 CB ARG A 62 -1.524 3.030 1.245 1.00 0.00 C ATOM 56 CG ARG A 62 -2.164 1.701 1.708 1.00 0.00 C ATOM 57 CD ARG A 62 -2.625 1.827 3.178 1.00 0.00 C ATOM 58 NE ARG A 62 -3.637 2.929 3.289 1.00 0.00 N ATOM 59 CZ ARG A 62 -4.797 2.840 2.693 1.00 0.00 C ATOM 60 NH1 ARG A 62 -5.662 1.972 3.140 1.00 0.00 N ATOM 61 NH2 ARG A 62 -5.045 3.623 1.676 1.00 0.00 N ATOM 0 H ARG A 62 0.487 2.554 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.506 2.662 -0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.499 3.103 1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -2.070 3.878 1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.013 1.454 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.445 0.887 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.057 0.886 3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.771 2.036 3.822 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.417 3.760 3.838 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.426 1.382 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.574 1.884 2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.339 4.288 1.361 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.944 3.569 1.198 1.00 0.00 H new ATOM 75 N ILE A 63 -0.182 4.943 -0.708 1.00 0.00 N ATOM 76 CA ILE A 63 0.105 6.315 -1.115 1.00 0.00 C ATOM 77 C ILE A 63 -0.468 6.673 -2.482 1.00 0.00 C ATOM 78 O ILE A 63 -1.111 7.697 -2.629 1.00 0.00 O ATOM 79 CB ILE A 63 1.623 6.409 -1.012 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.942 6.420 0.525 1.00 0.00 C ATOM 81 CG2 ILE A 63 2.163 7.590 -1.794 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.107 7.314 0.862 1.00 0.00 C ATOM 0 H ILE A 63 0.628 4.405 -0.399 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.383 7.056 -0.482 1.00 0.00 H new ATOM 0 HB ILE A 63 2.132 5.563 -1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.061 6.753 1.074 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.159 5.404 0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.248 7.625 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.896 7.483 -2.845 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.734 8.512 -1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.287 7.287 1.937 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.996 6.967 0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.881 8.336 0.558 1.00 0.00 H new ATOM 94 N LEU A 64 -0.235 5.826 -3.446 1.00 0.00 N ATOM 95 CA LEU A 64 -0.784 6.161 -4.796 1.00 0.00 C ATOM 96 C LEU A 64 -2.284 5.873 -4.835 1.00 0.00 C ATOM 97 O LEU A 64 -3.080 6.544 -5.468 1.00 0.00 O ATOM 98 CB LEU A 64 -0.115 5.306 -5.892 1.00 0.00 C ATOM 99 CG LEU A 64 1.432 5.342 -5.830 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.959 4.414 -6.942 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.972 6.774 -6.073 1.00 0.00 C ATOM 0 H LEU A 64 0.287 4.953 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.586 7.217 -4.978 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.453 4.274 -5.796 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.442 5.659 -6.870 1.00 0.00 H new ATOM 0 HG LEU A 64 1.764 5.021 -4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.049 4.414 -6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.594 3.401 -6.774 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.607 4.770 -7.910 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.061 6.766 -6.023 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.657 7.120 -7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.579 7.445 -5.310 1.00 0.00 H new ATOM 113 N GLN A 65 -2.622 4.855 -4.101 1.00 0.00 N ATOM 114 CA GLN A 65 -4.032 4.412 -4.032 1.00 0.00 C ATOM 115 C GLN A 65 -4.971 5.436 -3.462 1.00 0.00 C ATOM 116 O GLN A 65 -6.162 5.311 -3.642 1.00 0.00 O ATOM 117 CB GLN A 65 -4.049 3.117 -3.230 1.00 0.00 C ATOM 118 CG GLN A 65 -3.536 1.956 -4.142 1.00 0.00 C ATOM 119 CD GLN A 65 -2.149 2.237 -4.754 1.00 0.00 C ATOM 120 OE1 GLN A 65 -1.932 2.050 -5.931 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.176 2.693 -4.021 1.00 0.00 N ATOM 0 H GLN A 65 -1.971 4.306 -3.540 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.405 4.257 -5.044 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.417 3.211 -2.347 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.058 2.903 -2.878 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.490 1.037 -3.558 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.254 1.788 -4.945 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.323 2.862 -3.026 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.266 2.881 -4.441 1.00 0.00 H new ATOM 130 N GLN A 66 -4.456 6.425 -2.795 1.00 0.00 N ATOM 131 CA GLN A 66 -5.351 7.455 -2.228 1.00 0.00 C ATOM 132 C GLN A 66 -5.917 8.241 -3.406 1.00 0.00 C ATOM 133 O GLN A 66 -6.993 8.806 -3.339 1.00 0.00 O ATOM 134 CB GLN A 66 -4.498 8.317 -1.306 1.00 0.00 C ATOM 135 CG GLN A 66 -4.126 7.521 -0.031 1.00 0.00 C ATOM 136 CD GLN A 66 -3.198 8.318 0.893 1.00 0.00 C ATOM 137 OE1 GLN A 66 -3.145 8.084 2.079 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.440 9.265 0.425 1.00 0.00 N ATOM 0 H GLN A 66 -3.460 6.562 -2.620 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.183 7.052 -1.651 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.593 8.633 -1.824 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.042 9.222 -1.034 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.035 7.256 0.509 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.640 6.587 -0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.459 9.489 -0.570 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -1.826 9.784 1.053 1.00 0.00 H new ATOM 147 N LEU A 67 -5.157 8.241 -4.466 1.00 0.00 N ATOM 148 CA LEU A 67 -5.588 8.957 -5.680 1.00 0.00 C ATOM 149 C LEU A 67 -6.456 7.964 -6.433 1.00 0.00 C ATOM 150 O LEU A 67 -7.578 8.258 -6.792 1.00 0.00 O ATOM 151 CB LEU A 67 -4.374 9.357 -6.525 1.00 0.00 C ATOM 152 CG LEU A 67 -3.548 10.410 -5.751 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.555 9.752 -4.771 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.804 11.293 -6.751 1.00 0.00 C ATOM 0 H LEU A 67 -4.254 7.772 -4.536 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.125 9.876 -5.446 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.761 8.482 -6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.699 9.763 -7.483 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.231 11.016 -5.156 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.994 10.526 -4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.103 9.149 -4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.865 9.116 -5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.219 12.039 -6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.139 10.677 -7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.523 11.794 -7.399 1.00 0.00 H new ATOM 166 N LEU A 68 -5.927 6.787 -6.643 1.00 0.00 N ATOM 167 CA LEU A 68 -6.731 5.752 -7.391 1.00 0.00 C ATOM 168 C LEU A 68 -8.080 5.570 -6.708 1.00 0.00 C ATOM 169 O LEU A 68 -9.080 5.294 -7.350 1.00 0.00 O ATOM 170 CB LEU A 68 -5.982 4.400 -7.402 1.00 0.00 C ATOM 171 CG LEU A 68 -4.495 4.591 -7.783 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.826 3.210 -7.910 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.327 5.351 -9.117 1.00 0.00 C ATOM 0 H LEU A 68 -4.998 6.494 -6.341 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.875 6.090 -8.417 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.052 3.934 -6.419 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.458 3.723 -8.111 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.026 5.184 -6.998 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.777 3.337 -8.179 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.896 2.683 -6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.331 2.631 -8.683 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.266 5.461 -9.342 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.812 4.792 -9.918 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.784 6.337 -9.034 1.00 0.00 H new ATOM 185 N PHE A 69 -8.046 5.746 -5.412 1.00 0.00 N ATOM 186 CA PHE A 69 -9.289 5.605 -4.602 1.00 0.00 C ATOM 187 C PHE A 69 -10.380 6.442 -5.253 1.00 0.00 C ATOM 188 O PHE A 69 -11.501 6.012 -5.417 1.00 0.00 O ATOM 189 CB PHE A 69 -8.998 6.092 -3.165 1.00 0.00 C ATOM 190 CG PHE A 69 -10.258 6.032 -2.290 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.682 4.830 -1.757 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.977 7.182 -2.023 1.00 0.00 C ATOM 193 CE1 PHE A 69 -11.811 4.778 -0.966 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.107 7.131 -1.231 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.523 5.928 -0.703 1.00 0.00 C ATOM 0 H PHE A 69 -7.208 5.982 -4.880 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.619 4.567 -4.557 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.215 5.477 -2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.621 7.114 -3.194 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.127 3.926 -1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.653 8.126 -2.436 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.137 3.835 -0.553 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.664 8.033 -1.026 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.407 5.887 -0.083 1.00 0.00 H new ATOM 205 N ILE A 70 -9.995 7.625 -5.625 1.00 0.00 N ATOM 206 CA ILE A 70 -10.944 8.568 -6.272 1.00 0.00 C ATOM 207 C ILE A 70 -11.448 8.067 -7.612 1.00 0.00 C ATOM 208 O ILE A 70 -12.616 8.179 -7.922 1.00 0.00 O ATOM 209 CB ILE A 70 -10.233 9.919 -6.408 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.962 10.365 -4.930 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.134 10.913 -7.185 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.954 11.867 -4.788 1.00 0.00 C ATOM 0 H ILE A 70 -9.048 7.985 -5.507 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.835 8.664 -5.651 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.303 9.872 -6.974 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.726 9.943 -4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.004 9.964 -4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.623 11.871 -7.278 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.343 10.515 -8.178 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.071 11.053 -6.646 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.763 12.133 -3.748 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.172 12.288 -5.420 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.921 12.266 -5.093 1.00 0.00 H new ATOM 224 N HIS A 71 -10.561 7.517 -8.379 1.00 0.00 N ATOM 225 CA HIS A 71 -10.965 6.998 -9.725 1.00 0.00 C ATOM 226 C HIS A 71 -11.876 5.781 -9.628 1.00 0.00 C ATOM 227 O HIS A 71 -12.757 5.599 -10.449 1.00 0.00 O ATOM 228 CB HIS A 71 -9.705 6.631 -10.521 1.00 0.00 C ATOM 229 CG HIS A 71 -8.844 7.882 -10.746 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.664 7.811 -11.282 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.145 9.192 -10.442 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.301 9.068 -11.282 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.140 9.946 -10.795 1.00 0.00 N ATOM 0 H HIS A 71 -9.576 7.400 -8.143 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.525 7.785 -10.230 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.131 5.877 -9.983 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.985 6.195 -11.480 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.061 9.538 -9.987 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.340 9.371 -11.671 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.036 10.957 -10.713 1.00 0.00 H new ATOM 241 N PHE A 72 -11.655 4.975 -8.624 1.00 0.00 N ATOM 242 CA PHE A 72 -12.495 3.762 -8.460 1.00 0.00 C ATOM 243 C PHE A 72 -13.750 4.182 -7.744 1.00 0.00 C ATOM 244 O PHE A 72 -14.814 3.662 -8.011 1.00 0.00 O ATOM 245 CB PHE A 72 -11.780 2.683 -7.609 1.00 0.00 C ATOM 246 CG PHE A 72 -10.813 1.813 -8.434 1.00 0.00 C ATOM 247 CD1 PHE A 72 -9.949 2.349 -9.374 1.00 0.00 C ATOM 248 CD2 PHE A 72 -10.804 0.444 -8.228 1.00 0.00 C ATOM 249 CE1 PHE A 72 -9.099 1.531 -10.092 1.00 0.00 C ATOM 250 CE2 PHE A 72 -9.955 -0.374 -8.942 1.00 0.00 C ATOM 251 CZ PHE A 72 -9.102 0.169 -9.874 1.00 0.00 C ATOM 0 H PHE A 72 -10.933 5.106 -7.916 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.702 3.334 -9.441 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -11.228 3.169 -6.805 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -12.527 2.043 -7.141 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -9.940 3.415 -9.547 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -11.471 0.011 -7.498 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -8.431 1.958 -10.825 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -9.960 -1.440 -8.770 1.00 0.00 H new ATOM 0 HZ PHE A 72 -8.436 -0.470 -10.434 1.00 0.00 H new ATOM 261 N ARG A 73 -13.584 5.123 -6.850 1.00 0.00 N ATOM 262 CA ARG A 73 -14.771 5.587 -6.099 1.00 0.00 C ATOM 263 C ARG A 73 -15.728 6.304 -7.044 1.00 0.00 C ATOM 264 O ARG A 73 -16.906 6.012 -7.085 1.00 0.00 O ATOM 265 CB ARG A 73 -14.357 6.544 -4.956 1.00 0.00 C ATOM 266 CG ARG A 73 -15.630 6.811 -4.128 1.00 0.00 C ATOM 267 CD ARG A 73 -15.317 7.621 -2.868 1.00 0.00 C ATOM 268 NE ARG A 73 -16.549 7.616 -2.024 1.00 0.00 N ATOM 269 CZ ARG A 73 -16.868 6.529 -1.378 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.296 6.297 -0.233 1.00 0.00 N ATOM 271 NH2 ARG A 73 -17.740 5.719 -1.907 1.00 0.00 N ATOM 0 H ARG A 73 -12.700 5.575 -6.617 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.266 4.719 -5.664 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.579 6.097 -4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.952 7.474 -5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.356 7.349 -4.737 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.089 5.863 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -14.478 7.183 -2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.032 8.641 -3.127 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.132 8.450 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.615 6.958 0.140 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -16.529 5.454 0.292 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -18.159 5.940 -2.810 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -18.003 4.863 -1.418 1.00 0.00 H new ATOM 285 N ILE A 74 -15.185 7.234 -7.782 1.00 0.00 N ATOM 286 CA ILE A 74 -16.032 7.988 -8.745 1.00 0.00 C ATOM 287 C ILE A 74 -16.405 6.981 -9.822 1.00 0.00 C ATOM 288 O ILE A 74 -17.561 6.846 -10.169 1.00 0.00 O ATOM 289 CB ILE A 74 -15.229 9.175 -9.366 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.015 10.254 -8.269 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.005 9.775 -10.578 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.263 11.482 -8.829 1.00 0.00 C ATOM 0 H ILE A 74 -14.201 7.501 -7.760 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.911 8.417 -8.264 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.263 8.822 -9.727 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.980 10.567 -7.870 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.451 9.826 -7.440 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.435 10.602 -11.002 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.147 9.005 -11.336 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.977 10.138 -10.244 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.129 12.219 -8.037 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.288 11.171 -9.205 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.841 11.923 -9.641 1.00 0.00 H new ATOM 304 N GLY A 75 -15.415 6.290 -10.325 1.00 0.00 N ATOM 305 CA GLY A 75 -15.672 5.281 -11.389 1.00 0.00 C ATOM 306 C GLY A 75 -16.855 4.380 -11.045 1.00 0.00 C ATOM 307 O GLY A 75 -17.809 4.294 -11.794 1.00 0.00 O ATOM 0 H GLY A 75 -14.439 6.383 -10.043 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.866 5.790 -12.333 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.781 4.671 -11.533 1.00 0.00 H new ATOM 311 N CYS A 76 -16.792 3.729 -9.914 1.00 0.00 N ATOM 312 CA CYS A 76 -17.907 2.811 -9.501 1.00 0.00 C ATOM 313 C CYS A 76 -19.265 3.451 -9.237 1.00 0.00 C ATOM 314 O CYS A 76 -20.226 2.792 -8.882 1.00 0.00 O ATOM 315 CB CYS A 76 -17.459 2.051 -8.251 1.00 0.00 C ATOM 316 SG CYS A 76 -16.025 0.957 -8.401 1.00 0.00 S ATOM 0 H CYS A 76 -16.017 3.790 -9.253 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.081 2.167 -10.363 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.243 2.783 -7.473 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.301 1.454 -7.902 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.934 1.649 -8.257 1.00 0.00 H new ATOM 322 N ARG A 77 -19.315 4.722 -9.442 1.00 0.00 N ATOM 323 CA ARG A 77 -20.578 5.483 -9.217 1.00 0.00 C ATOM 324 C ARG A 77 -21.436 5.284 -10.459 1.00 0.00 C ATOM 325 O ARG A 77 -22.619 5.559 -10.452 1.00 0.00 O ATOM 326 CB ARG A 77 -20.257 6.974 -9.015 1.00 0.00 C ATOM 327 CG ARG A 77 -21.464 7.639 -8.309 1.00 0.00 C ATOM 328 CD ARG A 77 -21.179 9.125 -8.038 1.00 0.00 C ATOM 329 NE ARG A 77 -22.291 9.658 -7.187 1.00 0.00 N ATOM 330 CZ ARG A 77 -23.303 10.282 -7.721 1.00 0.00 C ATOM 331 NH1 ARG A 77 -24.074 9.636 -8.548 1.00 0.00 N ATOM 332 NH2 ARG A 77 -23.510 11.528 -7.405 1.00 0.00 N ATOM 0 H ARG A 77 -18.527 5.285 -9.761 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.102 5.133 -8.327 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.355 7.090 -8.415 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.066 7.455 -9.974 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -22.355 7.541 -8.930 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -21.672 7.126 -7.370 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -20.221 9.244 -7.532 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -21.116 9.679 -8.975 1.00 0.00 H new ATOM 0 HE ARG A 77 -22.256 9.531 -6.176 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -23.881 8.659 -8.768 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -24.871 10.107 -8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -22.885 11.999 -6.750 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -24.297 12.034 -7.812 1.00 0.00 H new ATOM 346 N HIS A 78 -20.800 4.797 -11.499 1.00 0.00 N ATOM 347 CA HIS A 78 -21.498 4.538 -12.785 1.00 0.00 C ATOM 348 C HIS A 78 -22.807 3.787 -12.520 1.00 0.00 C ATOM 349 O HIS A 78 -23.802 4.002 -13.185 1.00 0.00 O ATOM 350 CB HIS A 78 -20.535 3.722 -13.681 1.00 0.00 C ATOM 351 CG HIS A 78 -20.103 2.368 -13.074 1.00 0.00 C ATOM 352 ND1 HIS A 78 -18.892 2.161 -12.652 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.849 1.227 -12.892 1.00 0.00 C ATOM 354 CE1 HIS A 78 -18.953 0.922 -12.241 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.098 0.304 -12.356 1.00 0.00 N ATOM 0 H HIS A 78 -19.807 4.566 -11.503 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.760 5.467 -13.291 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.016 3.540 -14.642 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.645 4.320 -13.878 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -18.098 2.801 -12.644 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -21.891 1.113 -13.152 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -18.089 0.428 -11.822 1.00 0.00 H new ATOM 363 N SER A 79 -22.726 2.916 -11.545 1.00 0.00 N ATOM 364 CA SER A 79 -23.869 2.068 -11.097 1.00 0.00 C ATOM 365 C SER A 79 -23.410 0.974 -10.107 1.00 0.00 C ATOM 366 O SER A 79 -24.003 -0.084 -10.037 1.00 0.00 O ATOM 367 CB SER A 79 -24.504 1.422 -12.326 1.00 0.00 C ATOM 368 OG SER A 79 -25.653 2.204 -12.625 1.00 0.00 O ATOM 0 H SER A 79 -21.868 2.753 -11.017 1.00 0.00 H new ATOM 0 HA SER A 79 -24.592 2.697 -10.578 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.809 1.412 -13.165 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.777 0.386 -12.126 1.00 0.00 H new ATOM 0 HG SER A 79 -25.375 3.101 -12.904 1.00 0.00 H new ATOM 374 N ARG A 80 -22.367 1.268 -9.370 1.00 0.00 N ATOM 375 CA ARG A 80 -21.769 0.336 -8.356 1.00 0.00 C ATOM 376 C ARG A 80 -22.066 -1.152 -8.636 1.00 0.00 C ATOM 377 O ARG A 80 -22.525 -1.920 -7.814 1.00 0.00 O ATOM 378 CB ARG A 80 -22.289 0.783 -6.951 1.00 0.00 C ATOM 379 CG ARG A 80 -21.515 0.015 -5.837 1.00 0.00 C ATOM 380 CD ARG A 80 -21.586 0.772 -4.497 1.00 0.00 C ATOM 381 NE ARG A 80 -23.008 0.916 -4.060 1.00 0.00 N ATOM 382 CZ ARG A 80 -23.260 1.178 -2.806 1.00 0.00 C ATOM 383 NH1 ARG A 80 -22.757 2.259 -2.280 1.00 0.00 N ATOM 384 NH2 ARG A 80 -23.999 0.359 -2.114 1.00 0.00 N ATOM 0 H ARG A 80 -21.881 2.162 -9.433 1.00 0.00 H new ATOM 0 HA ARG A 80 -20.682 0.404 -8.405 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -22.153 1.857 -6.827 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -23.358 0.585 -6.868 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -21.936 -0.983 -5.718 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -20.474 -0.112 -6.133 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -21.017 0.236 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -21.129 1.756 -4.602 1.00 0.00 H new ATOM 0 HE ARG A 80 -23.769 0.811 -4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -22.179 2.881 -2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -22.941 2.484 -1.302 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -24.377 -0.481 -2.552 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -24.200 0.557 -1.134 1.00 0.00 H new ATOM 398 N ILE A 81 -21.763 -1.495 -9.858 1.00 0.00 N ATOM 399 CA ILE A 81 -21.956 -2.888 -10.374 1.00 0.00 C ATOM 400 C ILE A 81 -21.116 -3.897 -9.568 1.00 0.00 C ATOM 401 O ILE A 81 -21.266 -5.098 -9.664 1.00 0.00 O ATOM 402 CB ILE A 81 -21.558 -2.874 -11.881 1.00 0.00 C ATOM 403 CG1 ILE A 81 -22.392 -1.826 -12.682 1.00 0.00 C ATOM 404 CG2 ILE A 81 -21.718 -4.267 -12.521 1.00 0.00 C ATOM 405 CD1 ILE A 81 -23.900 -2.146 -12.673 1.00 0.00 C ATOM 0 H ILE A 81 -21.377 -0.848 -10.545 1.00 0.00 H new ATOM 0 HA ILE A 81 -22.993 -3.205 -10.263 1.00 0.00 H new ATOM 0 HB ILE A 81 -20.507 -2.590 -11.926 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -22.231 -0.835 -12.257 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -22.036 -1.793 -13.712 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.432 -4.220 -13.572 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.078 -4.981 -12.002 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -22.757 -4.586 -12.442 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -24.436 -1.388 -13.244 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -24.067 -3.125 -13.123 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -24.264 -2.152 -11.646 1.00 0.00 H new ATOM 417 N GLY A 82 -20.224 -3.357 -8.792 1.00 0.00 N ATOM 418 CA GLY A 82 -19.310 -4.162 -7.925 1.00 0.00 C ATOM 419 C GLY A 82 -18.126 -4.720 -8.703 1.00 0.00 C ATOM 420 O GLY A 82 -16.982 -4.567 -8.320 1.00 0.00 O ATOM 0 H GLY A 82 -20.082 -2.350 -8.717 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -18.945 -3.540 -7.108 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -19.868 -4.984 -7.476 1.00 0.00 H new ATOM 424 N VAL A 83 -18.467 -5.343 -9.793 1.00 0.00 N ATOM 425 CA VAL A 83 -17.507 -5.991 -10.739 1.00 0.00 C ATOM 426 C VAL A 83 -16.148 -5.268 -10.928 1.00 0.00 C ATOM 427 O VAL A 83 -15.194 -5.881 -11.363 1.00 0.00 O ATOM 428 CB VAL A 83 -18.299 -6.145 -12.079 1.00 0.00 C ATOM 429 CG1 VAL A 83 -17.433 -6.810 -13.148 1.00 0.00 C ATOM 430 CG2 VAL A 83 -19.529 -7.075 -11.862 1.00 0.00 C ATOM 0 H VAL A 83 -19.439 -5.436 -10.087 1.00 0.00 H new ATOM 0 HA VAL A 83 -17.183 -6.946 -10.326 1.00 0.00 H new ATOM 0 HB VAL A 83 -18.602 -5.147 -12.396 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -18.005 -6.907 -14.071 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -16.549 -6.200 -13.331 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -17.127 -7.799 -12.805 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -20.077 -7.178 -12.799 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -19.189 -8.056 -11.530 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -20.183 -6.642 -11.105 1.00 0.00 H new ATOM 440 N THR A 84 -16.091 -4.001 -10.604 1.00 0.00 N ATOM 441 CA THR A 84 -14.848 -3.163 -10.726 1.00 0.00 C ATOM 442 C THR A 84 -14.408 -2.896 -12.177 1.00 0.00 C ATOM 443 O THR A 84 -14.085 -1.774 -12.518 1.00 0.00 O ATOM 444 CB THR A 84 -13.691 -3.870 -9.949 1.00 0.00 C ATOM 445 OG1 THR A 84 -14.205 -4.128 -8.645 1.00 0.00 O ATOM 446 CG2 THR A 84 -12.520 -2.926 -9.647 1.00 0.00 C ATOM 0 H THR A 84 -16.893 -3.486 -10.242 1.00 0.00 H new ATOM 0 HA THR A 84 -15.081 -2.187 -10.301 1.00 0.00 H new ATOM 0 HB THR A 84 -13.365 -4.725 -10.542 1.00 0.00 H new ATOM 0 HG1 THR A 84 -15.145 -4.397 -8.711 1.00 0.00 H new ATOM 0 HG21 THR A 84 -11.745 -3.469 -9.106 1.00 0.00 H new ATOM 0 HG22 THR A 84 -12.110 -2.544 -10.582 1.00 0.00 H new ATOM 0 HG23 THR A 84 -12.872 -2.093 -9.038 1.00 0.00 H new ATOM 454 N ARG A 85 -14.402 -3.917 -12.992 1.00 0.00 N ATOM 455 CA ARG A 85 -13.997 -3.813 -14.427 1.00 0.00 C ATOM 456 C ARG A 85 -15.219 -3.731 -15.365 1.00 0.00 C ATOM 457 O ARG A 85 -15.153 -3.994 -16.547 1.00 0.00 O ATOM 458 CB ARG A 85 -13.114 -5.054 -14.690 1.00 0.00 C ATOM 459 CG ARG A 85 -12.476 -5.076 -16.104 1.00 0.00 C ATOM 460 CD ARG A 85 -12.916 -6.368 -16.809 1.00 0.00 C ATOM 461 NE ARG A 85 -12.178 -6.487 -18.098 1.00 0.00 N ATOM 462 CZ ARG A 85 -12.309 -7.577 -18.799 1.00 0.00 C ATOM 463 NH1 ARG A 85 -11.730 -8.664 -18.375 1.00 0.00 N ATOM 464 NH2 ARG A 85 -13.016 -7.535 -19.891 1.00 0.00 N ATOM 0 H ARG A 85 -14.673 -4.859 -12.709 1.00 0.00 H new ATOM 0 HA ARG A 85 -13.446 -2.895 -14.631 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -12.321 -5.090 -13.943 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -13.717 -5.953 -14.559 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -12.791 -4.204 -16.677 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -11.389 -5.034 -16.031 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -12.712 -7.232 -16.176 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -13.991 -6.352 -16.990 1.00 0.00 H new ATOM 0 HE ARG A 85 -11.581 -5.728 -18.426 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -11.188 -8.649 -17.511 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -11.818 -9.530 -18.907 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -13.454 -6.661 -20.182 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -13.132 -8.376 -20.456 1.00 0.00 H new ATOM 478 N GLN A 86 -16.319 -3.353 -14.779 1.00 0.00 N ATOM 479 CA GLN A 86 -17.621 -3.207 -15.517 1.00 0.00 C ATOM 480 C GLN A 86 -18.514 -2.255 -14.691 1.00 0.00 C ATOM 481 O GLN A 86 -19.176 -1.441 -15.314 1.00 0.00 O ATOM 482 CB GLN A 86 -18.324 -4.596 -15.656 1.00 0.00 C ATOM 483 CG GLN A 86 -19.609 -4.495 -16.545 1.00 0.00 C ATOM 484 CD GLN A 86 -20.389 -5.827 -16.534 1.00 0.00 C ATOM 485 OE1 GLN A 86 -19.953 -6.823 -16.000 1.00 0.00 O ATOM 486 NE2 GLN A 86 -21.553 -5.902 -17.109 1.00 0.00 N ATOM 487 OXT GLN A 86 -18.479 -2.406 -13.478 1.00 0.00 O ATOM 0 H GLN A 86 -16.379 -3.130 -13.785 1.00 0.00 H new ATOM 0 HA GLN A 86 -17.448 -2.812 -16.518 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -17.631 -5.315 -16.094 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -18.591 -4.972 -14.668 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -20.248 -3.691 -16.179 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -19.330 -4.240 -17.567 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -21.949 -5.082 -17.568 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -22.070 -6.781 -17.101 1.00 0.00 H new TER 496 GLN A 86