USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 92 CYS SG : rot -140:sc= 0.356 USER MOD Set 1.2: A 95 HIS : no HE2:sc= 0.264 K(o=-0.53,f=-2.2) USER MOD Set 1.3: A 111 CYS SG : rot -77:sc= -1.36! USER MOD Set 1.4: A 114 CYS SG : rot 48:sc= 0.208 USER MOD Single : A 100 HIS : no HD1:sc= -0.801 K(o=-0.8,f=-2.4!) USER MOD Single : A 103 CYS SG : rot 180:sc= -2.22! USER MOD Single : A 105 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00539) USER MOD Single : A 108 LYS NZ :NH3+ -173:sc=-0.00407 (180deg=-0.0573) USER MOD Single : A 116 GLN : amide:sc= -0.285 K(o=-0.29,f=-4.2!) USER MOD Single : A 117 SER OG : rot 34:sc= 0.473 USER MOD Single : A 125 MET CE :methyl 167:sc=-0.00642 (180deg=-0.387) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.015 5.185 -8.847 1.00 0.00 N ATOM 47 CA GLU A 90 10.478 5.998 -9.995 1.00 0.00 C ATOM 48 C GLU A 90 9.358 6.901 -10.526 1.00 0.00 C ATOM 49 O GLU A 90 9.606 7.829 -11.301 1.00 0.00 O ATOM 50 CB GLU A 90 10.951 5.072 -11.137 1.00 0.00 C ATOM 51 CG GLU A 90 9.875 4.061 -11.628 1.00 0.00 C ATOM 52 CD GLU A 90 10.194 3.441 -12.989 1.00 0.00 C ATOM 53 OE1 GLU A 90 11.015 2.503 -13.049 1.00 0.00 O ATOM 54 OE2 GLU A 90 9.629 3.896 -14.007 1.00 0.00 O ATOM 0 HA GLU A 90 11.301 6.623 -9.648 1.00 0.00 H new ATOM 0 HB2 GLU A 90 11.267 5.686 -11.980 1.00 0.00 H new ATOM 0 HB3 GLU A 90 11.827 4.518 -10.800 1.00 0.00 H new ATOM 0 HG2 GLU A 90 9.773 3.265 -10.890 1.00 0.00 H new ATOM 0 HG3 GLU A 90 8.912 4.568 -11.686 1.00 0.00 H new ATOM 61 N ARG A 91 8.116 6.579 -10.135 1.00 0.00 N ATOM 62 CA ARG A 91 6.905 7.313 -10.525 1.00 0.00 C ATOM 63 C ARG A 91 6.234 7.862 -9.263 1.00 0.00 C ATOM 64 O ARG A 91 6.156 7.162 -8.246 1.00 0.00 O ATOM 65 CB ARG A 91 5.931 6.375 -11.295 1.00 0.00 C ATOM 66 CG ARG A 91 6.492 5.827 -12.624 1.00 0.00 C ATOM 67 CD ARG A 91 5.585 4.762 -13.259 1.00 0.00 C ATOM 68 NE ARG A 91 6.094 4.320 -14.576 1.00 0.00 N ATOM 69 CZ ARG A 91 6.499 3.079 -14.889 1.00 0.00 C ATOM 70 NH1 ARG A 91 6.518 2.112 -13.977 1.00 0.00 N ATOM 71 NH2 ARG A 91 6.902 2.820 -16.117 1.00 0.00 N ATOM 0 H ARG A 91 7.922 5.784 -9.526 1.00 0.00 H new ATOM 0 HA ARG A 91 7.171 8.139 -11.185 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.669 5.535 -10.651 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.009 6.918 -11.500 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.623 6.651 -13.325 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.479 5.399 -12.448 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.510 3.903 -12.592 1.00 0.00 H new ATOM 0 HD3 ARG A 91 4.579 5.164 -13.375 1.00 0.00 H new ATOM 0 HE ARG A 91 6.142 5.023 -15.314 1.00 0.00 H new ATOM 0 HH11 ARG A 91 6.222 2.307 -13.021 1.00 0.00 H new ATOM 0 HH12 ARG A 91 6.829 1.175 -14.234 1.00 0.00 H new ATOM 0 HH21 ARG A 91 6.904 3.559 -16.820 1.00 0.00 H new ATOM 0 HH22 ARG A 91 7.212 1.880 -16.365 1.00 0.00 H new ATOM 85 N CYS A 92 5.795 9.130 -9.329 1.00 0.00 N ATOM 86 CA CYS A 92 5.018 9.758 -8.257 1.00 0.00 C ATOM 87 C CYS A 92 3.636 9.087 -8.246 1.00 0.00 C ATOM 88 O CYS A 92 2.808 9.386 -9.104 1.00 0.00 O ATOM 89 CB CYS A 92 4.902 11.279 -8.520 1.00 0.00 C ATOM 90 SG CYS A 92 4.408 12.306 -7.098 1.00 0.00 S ATOM 0 H CYS A 92 5.970 9.743 -10.125 1.00 0.00 H new ATOM 0 HA CYS A 92 5.500 9.631 -7.287 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.865 11.638 -8.884 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.180 11.434 -9.322 1.00 0.00 H new ATOM 0 HG CYS A 92 3.575 13.222 -7.493 1.00 0.00 H new ATOM 95 N ALA A 93 3.417 8.161 -7.290 1.00 0.00 N ATOM 96 CA ALA A 93 2.227 7.277 -7.267 1.00 0.00 C ATOM 97 C ALA A 93 0.897 8.057 -7.141 1.00 0.00 C ATOM 98 O ALA A 93 -0.172 7.535 -7.480 1.00 0.00 O ATOM 99 CB ALA A 93 2.376 6.255 -6.132 1.00 0.00 C ATOM 0 H ALA A 93 4.057 8.003 -6.512 1.00 0.00 H new ATOM 0 HA ALA A 93 2.179 6.760 -8.225 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.503 5.603 -6.112 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.272 5.656 -6.297 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.460 6.779 -5.180 1.00 0.00 H new ATOM 105 N VAL A 94 0.999 9.305 -6.661 1.00 0.00 N ATOM 106 CA VAL A 94 -0.141 10.224 -6.510 1.00 0.00 C ATOM 107 C VAL A 94 -0.798 10.556 -7.884 1.00 0.00 C ATOM 108 O VAL A 94 -2.025 10.613 -7.990 1.00 0.00 O ATOM 109 CB VAL A 94 0.313 11.552 -5.783 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.877 12.497 -5.504 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.094 11.244 -4.477 1.00 0.00 C ATOM 0 H VAL A 94 1.886 9.710 -6.363 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.890 9.722 -5.897 1.00 0.00 H new ATOM 0 HB VAL A 94 0.986 12.071 -6.465 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.518 13.396 -5.004 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.352 12.771 -6.446 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.601 11.991 -4.866 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.392 12.179 -4.002 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.457 10.678 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.982 10.659 -4.714 1.00 0.00 H new ATOM 121 N HIS A 95 0.029 10.759 -8.940 1.00 0.00 N ATOM 122 CA HIS A 95 -0.477 11.141 -10.291 1.00 0.00 C ATOM 123 C HIS A 95 -0.351 9.952 -11.258 1.00 0.00 C ATOM 124 O HIS A 95 -1.221 9.720 -12.101 1.00 0.00 O ATOM 125 CB HIS A 95 0.309 12.353 -10.876 1.00 0.00 C ATOM 126 CG HIS A 95 0.841 13.323 -9.862 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.179 13.718 -8.727 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.058 13.878 -9.785 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.027 14.461 -8.008 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.195 14.579 -8.609 1.00 0.00 N ATOM 0 H HIS A 95 1.043 10.666 -8.887 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.523 11.425 -10.179 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.144 11.973 -11.464 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.345 12.892 -11.562 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.783 13.487 -8.478 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.824 13.788 -10.541 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.786 14.908 -7.055 1.00 0.00 H new ATOM 138 N GLY A 96 0.754 9.208 -11.115 1.00 0.00 N ATOM 139 CA GLY A 96 1.079 8.087 -12.004 1.00 0.00 C ATOM 140 C GLY A 96 1.998 8.482 -13.160 1.00 0.00 C ATOM 141 O GLY A 96 1.965 7.852 -14.224 1.00 0.00 O ATOM 0 H GLY A 96 1.445 9.366 -10.382 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.556 7.297 -11.423 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.155 7.672 -12.408 1.00 0.00 H new ATOM 145 N GLU A 97 2.801 9.550 -12.969 1.00 0.00 N ATOM 146 CA GLU A 97 3.837 9.984 -13.941 1.00 0.00 C ATOM 147 C GLU A 97 5.233 9.789 -13.326 1.00 0.00 C ATOM 148 O GLU A 97 5.379 9.800 -12.095 1.00 0.00 O ATOM 149 CB GLU A 97 3.586 11.458 -14.426 1.00 0.00 C ATOM 150 CG GLU A 97 3.294 12.530 -13.338 1.00 0.00 C ATOM 151 CD GLU A 97 4.512 12.976 -12.495 1.00 0.00 C ATOM 152 OE1 GLU A 97 5.346 13.761 -12.988 1.00 0.00 O ATOM 153 OE2 GLU A 97 4.627 12.554 -11.329 1.00 0.00 O ATOM 0 H GLU A 97 2.752 10.139 -12.137 1.00 0.00 H new ATOM 0 HA GLU A 97 3.776 9.363 -14.834 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.461 11.780 -14.990 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.746 11.446 -15.120 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.870 13.409 -13.824 1.00 0.00 H new ATOM 0 HG3 GLU A 97 2.532 12.139 -12.664 1.00 0.00 H new ATOM 160 N ARG A 98 6.241 9.577 -14.197 1.00 0.00 N ATOM 161 CA ARG A 98 7.630 9.357 -13.783 1.00 0.00 C ATOM 162 C ARG A 98 8.217 10.662 -13.228 1.00 0.00 C ATOM 163 O ARG A 98 8.227 11.692 -13.913 1.00 0.00 O ATOM 164 CB ARG A 98 8.485 8.799 -14.958 1.00 0.00 C ATOM 165 CG ARG A 98 9.971 8.516 -14.596 1.00 0.00 C ATOM 166 CD ARG A 98 10.687 7.678 -15.667 1.00 0.00 C ATOM 167 NE ARG A 98 10.105 6.320 -15.770 1.00 0.00 N ATOM 168 CZ ARG A 98 9.776 5.684 -16.908 1.00 0.00 C ATOM 169 NH1 ARG A 98 9.992 6.240 -18.094 1.00 0.00 N ATOM 170 NH2 ARG A 98 9.233 4.482 -16.842 1.00 0.00 N ATOM 0 H ARG A 98 6.108 9.555 -15.208 1.00 0.00 H new ATOM 0 HA ARG A 98 7.648 8.606 -12.993 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.029 7.876 -15.316 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.454 9.511 -15.783 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.497 9.462 -14.467 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.016 7.994 -13.640 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.615 8.180 -16.632 1.00 0.00 H new ATOM 0 HD3 ARG A 98 11.747 7.604 -15.424 1.00 0.00 H new ATOM 0 HE ARG A 98 9.938 5.821 -14.896 1.00 0.00 H new ATOM 0 HH11 ARG A 98 10.415 7.166 -18.154 1.00 0.00 H new ATOM 0 HH12 ARG A 98 9.735 5.741 -18.946 1.00 0.00 H new ATOM 0 HH21 ARG A 98 9.068 4.046 -15.935 1.00 0.00 H new ATOM 0 HH22 ARG A 98 8.979 3.989 -17.698 1.00 0.00 H new ATOM 184 N LEU A 99 8.689 10.591 -11.982 1.00 0.00 N ATOM 185 CA LEU A 99 9.122 11.756 -11.211 1.00 0.00 C ATOM 186 C LEU A 99 10.551 12.176 -11.602 1.00 0.00 C ATOM 187 O LEU A 99 11.414 11.316 -11.823 1.00 0.00 O ATOM 188 CB LEU A 99 8.981 11.432 -9.682 1.00 0.00 C ATOM 189 CG LEU A 99 9.834 10.245 -9.090 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.274 10.659 -8.715 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.130 9.571 -7.891 1.00 0.00 C ATOM 0 H LEU A 99 8.782 9.711 -11.474 1.00 0.00 H new ATOM 0 HA LEU A 99 8.487 12.612 -11.438 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.235 12.334 -9.126 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.931 11.219 -9.482 1.00 0.00 H new ATOM 0 HG LEU A 99 9.914 9.514 -9.895 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.808 9.797 -8.314 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.790 11.025 -9.603 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.242 11.448 -7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.752 8.759 -7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.974 10.306 -7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.167 9.172 -8.211 1.00 0.00 H new ATOM 203 N HIS A 100 10.775 13.496 -11.717 1.00 0.00 N ATOM 204 CA HIS A 100 12.120 14.087 -11.827 1.00 0.00 C ATOM 205 C HIS A 100 12.155 15.444 -11.096 1.00 0.00 C ATOM 206 O HIS A 100 11.693 16.461 -11.617 1.00 0.00 O ATOM 207 CB HIS A 100 12.585 14.235 -13.317 1.00 0.00 C ATOM 208 CG HIS A 100 13.376 13.061 -13.842 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.747 12.958 -13.720 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.975 11.931 -14.482 1.00 0.00 C ATOM 211 CE1 HIS A 100 15.126 11.803 -14.272 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.090 11.141 -14.748 1.00 0.00 N ATOM 0 H HIS A 100 10.025 14.187 -11.736 1.00 0.00 H new ATOM 0 HA HIS A 100 12.825 13.406 -11.350 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.707 14.377 -13.947 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.191 15.136 -13.408 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.956 11.686 -14.742 1.00 0.00 H new ATOM 0 HE1 HIS A 100 16.148 11.456 -14.322 1.00 0.00 H new ATOM 0 HE2 HIS A 100 14.103 10.235 -15.216 1.00 0.00 H new ATOM 220 N LEU A 101 12.660 15.393 -9.861 1.00 0.00 N ATOM 221 CA LEU A 101 13.011 16.545 -9.016 1.00 0.00 C ATOM 222 C LEU A 101 13.816 15.955 -7.840 1.00 0.00 C ATOM 223 O LEU A 101 13.525 14.844 -7.406 1.00 0.00 O ATOM 224 CB LEU A 101 11.722 17.308 -8.527 1.00 0.00 C ATOM 225 CG LEU A 101 11.867 18.787 -8.017 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.573 18.897 -6.646 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.542 19.672 -9.090 1.00 0.00 C ATOM 0 H LEU A 101 12.846 14.504 -9.397 1.00 0.00 H new ATOM 0 HA LEU A 101 13.594 17.288 -9.560 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.008 17.311 -9.350 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.278 16.723 -7.722 1.00 0.00 H new ATOM 0 HG LEU A 101 10.857 19.162 -7.851 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.640 19.945 -6.354 1.00 0.00 H new ATOM 0 HD12 LEU A 101 12.002 18.347 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.576 18.476 -6.718 1.00 0.00 H new ATOM 0 HD21 LEU A 101 12.632 20.692 -8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.533 19.279 -9.315 1.00 0.00 H new ATOM 0 HD23 LEU A 101 11.937 19.670 -9.996 1.00 0.00 H new ATOM 239 N PHE A 102 14.843 16.659 -7.358 1.00 0.00 N ATOM 240 CA PHE A 102 15.612 16.234 -6.180 1.00 0.00 C ATOM 241 C PHE A 102 15.714 17.409 -5.190 1.00 0.00 C ATOM 242 O PHE A 102 16.291 18.452 -5.511 1.00 0.00 O ATOM 243 CB PHE A 102 17.016 15.716 -6.587 1.00 0.00 C ATOM 244 CG PHE A 102 17.750 15.006 -5.441 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.247 13.816 -4.908 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.923 15.524 -4.893 1.00 0.00 C ATOM 247 CE1 PHE A 102 17.888 13.171 -3.863 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.564 14.877 -3.848 1.00 0.00 C ATOM 249 CZ PHE A 102 19.048 13.702 -3.337 1.00 0.00 C ATOM 0 H PHE A 102 15.166 17.535 -7.769 1.00 0.00 H new ATOM 0 HA PHE A 102 15.095 15.406 -5.695 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.914 15.028 -7.427 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.620 16.555 -6.933 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.342 13.392 -5.318 1.00 0.00 H new ATOM 0 HD2 PHE A 102 19.337 16.440 -5.287 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.481 12.255 -3.461 1.00 0.00 H new ATOM 0 HE2 PHE A 102 20.470 15.293 -3.432 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.553 13.199 -2.526 1.00 0.00 H new ATOM 259 N CYS A 103 15.106 17.240 -4.007 1.00 0.00 N ATOM 260 CA CYS A 103 15.121 18.247 -2.941 1.00 0.00 C ATOM 261 C CYS A 103 16.230 17.907 -1.934 1.00 0.00 C ATOM 262 O CYS A 103 16.345 16.756 -1.505 1.00 0.00 O ATOM 263 CB CYS A 103 13.751 18.305 -2.246 1.00 0.00 C ATOM 264 SG CYS A 103 13.648 19.576 -0.963 1.00 0.00 S ATOM 0 H CYS A 103 14.588 16.396 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 103 15.323 19.228 -3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.980 18.491 -2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.536 17.333 -1.802 1.00 0.00 H new ATOM 0 HG CYS A 103 12.462 19.559 -0.430 1.00 0.00 H new ATOM 270 N GLU A 104 17.041 18.919 -1.585 1.00 0.00 N ATOM 271 CA GLU A 104 18.178 18.781 -0.664 1.00 0.00 C ATOM 272 C GLU A 104 17.699 18.647 0.792 1.00 0.00 C ATOM 273 O GLU A 104 18.099 17.716 1.501 1.00 0.00 O ATOM 274 CB GLU A 104 19.129 20.000 -0.800 1.00 0.00 C ATOM 275 CG GLU A 104 19.729 20.218 -2.203 1.00 0.00 C ATOM 276 CD GLU A 104 20.634 19.060 -2.649 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.844 19.069 -2.304 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.147 18.133 -3.318 1.00 0.00 O ATOM 0 H GLU A 104 16.923 19.868 -1.940 1.00 0.00 H new ATOM 0 HA GLU A 104 18.719 17.873 -0.930 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.583 20.899 -0.513 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.946 19.883 -0.088 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.921 20.340 -2.924 1.00 0.00 H new ATOM 0 HG3 GLU A 104 20.303 21.145 -2.208 1.00 0.00 H new ATOM 285 N LYS A 105 16.840 19.602 1.227 1.00 0.00 N ATOM 286 CA LYS A 105 16.335 19.662 2.622 1.00 0.00 C ATOM 287 C LYS A 105 15.500 18.407 2.965 1.00 0.00 C ATOM 288 O LYS A 105 15.580 17.870 4.073 1.00 0.00 O ATOM 289 CB LYS A 105 15.495 20.955 2.847 1.00 0.00 C ATOM 290 CG LYS A 105 14.210 21.045 1.986 1.00 0.00 C ATOM 291 CD LYS A 105 13.363 22.303 2.265 1.00 0.00 C ATOM 292 CE LYS A 105 12.833 22.376 3.706 1.00 0.00 C ATOM 293 NZ LYS A 105 11.910 21.256 4.039 1.00 0.00 N ATOM 0 H LYS A 105 16.481 20.345 0.628 1.00 0.00 H new ATOM 0 HA LYS A 105 17.196 19.688 3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.217 21.014 3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.121 21.821 2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.488 21.031 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.600 20.160 2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 105 13.964 23.189 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.520 22.325 1.574 1.00 0.00 H new ATOM 0 HE2 LYS A 105 13.675 22.365 4.399 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.314 23.324 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 11.557 21.374 5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 11.108 21.258 3.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 12.419 20.352 3.963 1.00 0.00 H new ATOM 307 N ASP A 106 14.710 17.952 1.979 1.00 0.00 N ATOM 308 CA ASP A 106 13.812 16.799 2.121 1.00 0.00 C ATOM 309 C ASP A 106 14.595 15.493 1.882 1.00 0.00 C ATOM 310 O ASP A 106 14.273 14.448 2.464 1.00 0.00 O ATOM 311 CB ASP A 106 12.626 16.954 1.123 1.00 0.00 C ATOM 312 CG ASP A 106 11.492 15.922 1.274 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.773 15.667 0.280 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.291 15.387 2.385 1.00 0.00 O ATOM 0 H ASP A 106 14.678 18.379 1.053 1.00 0.00 H new ATOM 0 HA ASP A 106 13.406 16.757 3.132 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.203 17.952 1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 106 13.018 16.891 0.108 1.00 0.00 H new ATOM 319 N GLY A 107 15.641 15.582 1.039 1.00 0.00 N ATOM 320 CA GLY A 107 16.502 14.442 0.713 1.00 0.00 C ATOM 321 C GLY A 107 15.767 13.360 -0.060 1.00 0.00 C ATOM 322 O GLY A 107 16.022 12.166 0.123 1.00 0.00 O ATOM 0 H GLY A 107 15.908 16.447 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.352 14.789 0.126 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.902 14.018 1.634 1.00 0.00 H new ATOM 326 N LYS A 108 14.833 13.789 -0.917 1.00 0.00 N ATOM 327 CA LYS A 108 13.910 12.890 -1.627 1.00 0.00 C ATOM 328 C LYS A 108 13.849 13.240 -3.109 1.00 0.00 C ATOM 329 O LYS A 108 13.970 14.411 -3.504 1.00 0.00 O ATOM 330 CB LYS A 108 12.487 12.979 -1.006 1.00 0.00 C ATOM 331 CG LYS A 108 12.329 12.289 0.367 1.00 0.00 C ATOM 332 CD LYS A 108 12.428 10.742 0.272 1.00 0.00 C ATOM 333 CE LYS A 108 11.301 10.118 -0.588 1.00 0.00 C ATOM 334 NZ LYS A 108 9.943 10.448 -0.080 1.00 0.00 N ATOM 0 H LYS A 108 14.694 14.775 -1.140 1.00 0.00 H new ATOM 0 HA LYS A 108 14.282 11.871 -1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 108 12.218 14.030 -0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.775 12.536 -1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 108 13.098 12.658 1.046 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.366 12.562 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 108 13.395 10.470 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 108 12.390 10.318 1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 108 11.396 10.470 -1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 108 11.423 9.035 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 9.232 9.912 -0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 9.878 10.196 0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 9.768 11.467 -0.194 1.00 0.00 H new ATOM 348 N ALA A 109 13.650 12.193 -3.914 1.00 0.00 N ATOM 349 CA ALA A 109 13.394 12.318 -5.339 1.00 0.00 C ATOM 350 C ALA A 109 11.891 12.575 -5.540 1.00 0.00 C ATOM 351 O ALA A 109 11.065 11.658 -5.445 1.00 0.00 O ATOM 352 CB ALA A 109 13.877 11.049 -6.066 1.00 0.00 C ATOM 0 H ALA A 109 13.664 11.228 -3.585 1.00 0.00 H new ATOM 0 HA ALA A 109 13.944 13.157 -5.766 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.684 11.146 -7.134 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.947 10.920 -5.901 1.00 0.00 H new ATOM 0 HB3 ALA A 109 13.343 10.182 -5.678 1.00 0.00 H new ATOM 358 N LEU A 110 11.552 13.852 -5.754 1.00 0.00 N ATOM 359 CA LEU A 110 10.169 14.311 -5.990 1.00 0.00 C ATOM 360 C LEU A 110 9.881 14.379 -7.500 1.00 0.00 C ATOM 361 O LEU A 110 10.729 14.012 -8.320 1.00 0.00 O ATOM 362 CB LEU A 110 9.965 15.702 -5.331 1.00 0.00 C ATOM 363 CG LEU A 110 10.323 15.794 -3.809 1.00 0.00 C ATOM 364 CD1 LEU A 110 10.203 17.247 -3.287 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.460 14.811 -2.968 1.00 0.00 C ATOM 0 H LEU A 110 12.236 14.609 -5.769 1.00 0.00 H new ATOM 0 HA LEU A 110 9.472 13.602 -5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.568 16.431 -5.872 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.923 15.994 -5.458 1.00 0.00 H new ATOM 0 HG LEU A 110 11.365 15.495 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.458 17.275 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.886 17.891 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 110 9.181 17.599 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.731 14.898 -1.916 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.405 15.055 -3.092 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.638 13.790 -3.306 1.00 0.00 H new ATOM 377 N CYS A 111 8.674 14.836 -7.869 1.00 0.00 N ATOM 378 CA CYS A 111 8.316 15.089 -9.280 1.00 0.00 C ATOM 379 C CYS A 111 8.220 16.602 -9.504 1.00 0.00 C ATOM 380 O CYS A 111 8.047 17.367 -8.537 1.00 0.00 O ATOM 381 CB CYS A 111 6.971 14.423 -9.647 1.00 0.00 C ATOM 382 SG CYS A 111 5.521 15.412 -9.196 1.00 0.00 S ATOM 0 H CYS A 111 7.924 15.040 -7.209 1.00 0.00 H new ATOM 0 HA CYS A 111 9.088 14.659 -9.918 1.00 0.00 H new ATOM 0 HB2 CYS A 111 6.951 14.233 -10.720 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.908 13.455 -9.151 1.00 0.00 H new ATOM 0 HG CYS A 111 5.314 15.320 -7.916 1.00 0.00 H new ATOM 387 N TRP A 112 8.323 17.030 -10.776 1.00 0.00 N ATOM 388 CA TRP A 112 8.197 18.451 -11.167 1.00 0.00 C ATOM 389 C TRP A 112 6.822 19.042 -10.754 1.00 0.00 C ATOM 390 O TRP A 112 6.730 20.212 -10.386 1.00 0.00 O ATOM 391 CB TRP A 112 8.417 18.591 -12.695 1.00 0.00 C ATOM 392 CG TRP A 112 8.316 20.013 -13.221 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.196 21.042 -12.999 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.268 20.562 -14.046 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.759 22.183 -13.630 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.580 21.914 -14.277 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.095 20.038 -14.601 1.00 0.00 C ATOM 398 CZ2 TRP A 112 6.769 22.748 -15.048 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.290 20.866 -15.364 1.00 0.00 C ATOM 400 CH2 TRP A 112 5.630 22.212 -15.576 1.00 0.00 C ATOM 0 H TRP A 112 8.496 16.404 -11.562 1.00 0.00 H new ATOM 0 HA TRP A 112 8.962 19.020 -10.638 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.401 18.194 -12.945 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.683 17.973 -13.213 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.101 20.967 -12.414 1.00 0.00 H new ATOM 0 HE1 TRP A 112 9.235 23.085 -13.619 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.823 19.006 -14.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 7.033 23.781 -15.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 4.386 20.471 -15.803 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.977 22.836 -16.169 1.00 0.00 H new ATOM 411 N VAL A 113 5.777 18.196 -10.799 1.00 0.00 N ATOM 412 CA VAL A 113 4.390 18.587 -10.457 1.00 0.00 C ATOM 413 C VAL A 113 4.280 19.005 -8.959 1.00 0.00 C ATOM 414 O VAL A 113 3.677 20.035 -8.643 1.00 0.00 O ATOM 415 CB VAL A 113 3.374 17.421 -10.792 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.903 17.860 -10.591 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.602 16.885 -12.231 1.00 0.00 C ATOM 0 H VAL A 113 5.867 17.218 -11.074 1.00 0.00 H new ATOM 0 HA VAL A 113 4.126 19.450 -11.068 1.00 0.00 H new ATOM 0 HB VAL A 113 3.568 16.611 -10.089 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.239 17.030 -10.832 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.750 18.157 -9.553 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.682 18.703 -11.246 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.892 16.084 -12.438 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.456 17.693 -12.948 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.618 16.500 -12.319 1.00 0.00 H new ATOM 427 N CYS A 114 4.926 18.219 -8.056 1.00 0.00 N ATOM 428 CA CYS A 114 4.924 18.498 -6.587 1.00 0.00 C ATOM 429 C CYS A 114 5.907 19.631 -6.234 1.00 0.00 C ATOM 430 O CYS A 114 5.824 20.221 -5.148 1.00 0.00 O ATOM 431 CB CYS A 114 5.229 17.224 -5.749 1.00 0.00 C ATOM 432 SG CYS A 114 3.918 15.955 -5.797 1.00 0.00 S ATOM 0 H CYS A 114 5.455 17.387 -8.316 1.00 0.00 H new ATOM 0 HA CYS A 114 3.917 18.824 -6.328 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.158 16.782 -6.108 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.395 17.517 -4.713 1.00 0.00 H new ATOM 0 HG CYS A 114 3.563 15.744 -7.030 1.00 0.00 H new ATOM 437 N ALA A 115 6.847 19.924 -7.152 1.00 0.00 N ATOM 438 CA ALA A 115 7.723 21.104 -7.050 1.00 0.00 C ATOM 439 C ALA A 115 6.934 22.383 -7.370 1.00 0.00 C ATOM 440 O ALA A 115 7.097 23.401 -6.701 1.00 0.00 O ATOM 441 CB ALA A 115 8.919 20.956 -7.996 1.00 0.00 C ATOM 0 H ALA A 115 7.019 19.353 -7.980 1.00 0.00 H new ATOM 0 HA ALA A 115 8.097 21.178 -6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.560 21.834 -7.912 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.487 20.065 -7.728 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.562 20.864 -9.022 1.00 0.00 H new ATOM 447 N GLN A 116 6.063 22.295 -8.395 1.00 0.00 N ATOM 448 CA GLN A 116 5.270 23.440 -8.894 1.00 0.00 C ATOM 449 C GLN A 116 3.946 23.611 -8.132 1.00 0.00 C ATOM 450 O GLN A 116 3.249 24.618 -8.330 1.00 0.00 O ATOM 451 CB GLN A 116 5.011 23.299 -10.416 1.00 0.00 C ATOM 452 CG GLN A 116 6.281 23.359 -11.297 1.00 0.00 C ATOM 453 CD GLN A 116 6.966 24.736 -11.364 1.00 0.00 C ATOM 454 OE1 GLN A 116 6.937 25.528 -10.418 1.00 0.00 O ATOM 455 NE2 GLN A 116 7.597 25.037 -12.493 1.00 0.00 N ATOM 0 H GLN A 116 5.888 21.427 -8.902 1.00 0.00 H new ATOM 0 HA GLN A 116 5.858 24.340 -8.716 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.504 22.352 -10.598 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.330 24.090 -10.730 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.000 22.631 -10.921 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.017 23.052 -12.309 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.610 24.369 -13.264 1.00 0.00 H new ATOM 0 HE22 GLN A 116 8.069 25.936 -12.589 1.00 0.00 H new ATOM 464 N SER A 117 3.579 22.628 -7.290 1.00 0.00 N ATOM 465 CA SER A 117 2.471 22.799 -6.344 1.00 0.00 C ATOM 466 C SER A 117 2.951 23.749 -5.227 1.00 0.00 C ATOM 467 O SER A 117 3.804 23.371 -4.410 1.00 0.00 O ATOM 468 CB SER A 117 1.999 21.436 -5.777 1.00 0.00 C ATOM 469 OG SER A 117 3.035 20.759 -5.086 1.00 0.00 O ATOM 0 H SER A 117 4.032 21.715 -7.248 1.00 0.00 H new ATOM 0 HA SER A 117 1.607 23.230 -6.849 1.00 0.00 H new ATOM 0 HB2 SER A 117 1.158 21.596 -5.102 1.00 0.00 H new ATOM 0 HB3 SER A 117 1.638 20.810 -6.593 1.00 0.00 H new ATOM 0 HG SER A 117 3.617 21.413 -4.646 1.00 0.00 H new ATOM 591 N ALA A 124 16.204 24.997 -1.642 1.00 0.00 N ATOM 592 CA ALA A 124 17.219 24.035 -2.111 1.00 0.00 C ATOM 593 C ALA A 124 16.564 22.838 -2.845 1.00 0.00 C ATOM 594 O ALA A 124 16.620 21.694 -2.388 1.00 0.00 O ATOM 595 CB ALA A 124 18.131 23.587 -0.945 1.00 0.00 C ATOM 0 HA ALA A 124 17.855 24.535 -2.841 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.872 22.878 -1.314 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.638 24.456 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.527 23.111 -0.173 1.00 0.00 H new ATOM 601 N MET A 125 15.875 23.144 -3.955 1.00 0.00 N ATOM 602 CA MET A 125 15.191 22.148 -4.803 1.00 0.00 C ATOM 603 C MET A 125 15.754 22.260 -6.225 1.00 0.00 C ATOM 604 O MET A 125 15.512 23.255 -6.919 1.00 0.00 O ATOM 605 CB MET A 125 13.648 22.386 -4.793 1.00 0.00 C ATOM 606 CG MET A 125 13.007 22.377 -3.397 1.00 0.00 C ATOM 607 SD MET A 125 11.226 22.702 -3.431 1.00 0.00 S ATOM 608 CE MET A 125 10.587 21.253 -4.274 1.00 0.00 C ATOM 0 H MET A 125 15.774 24.100 -4.295 1.00 0.00 H new ATOM 0 HA MET A 125 15.367 21.144 -4.417 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.439 23.344 -5.268 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.171 21.618 -5.402 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.185 21.409 -2.928 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.495 23.127 -2.775 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.504 21.213 -4.158 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.837 21.309 -5.334 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.032 20.356 -3.843 1.00 0.00 H new ATOM 618 N VAL A 126 16.528 21.247 -6.629 1.00 0.00 N ATOM 619 CA VAL A 126 17.165 21.159 -7.962 1.00 0.00 C ATOM 620 C VAL A 126 16.448 20.070 -8.802 1.00 0.00 C ATOM 621 O VAL A 126 15.716 19.268 -8.230 1.00 0.00 O ATOM 622 CB VAL A 126 18.710 20.830 -7.814 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.463 21.981 -7.090 1.00 0.00 C ATOM 624 CG2 VAL A 126 18.935 19.471 -7.093 1.00 0.00 C ATOM 0 H VAL A 126 16.738 20.447 -6.033 1.00 0.00 H new ATOM 0 HA VAL A 126 17.073 22.118 -8.472 1.00 0.00 H new ATOM 0 HB VAL A 126 19.124 20.741 -8.818 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.519 21.727 -7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.357 22.902 -7.663 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.041 22.122 -6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.004 19.277 -7.008 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.493 19.510 -6.097 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.465 18.672 -7.667 1.00 0.00 H new ATOM 634 N PRO A 127 16.604 20.033 -10.172 1.00 0.00 N ATOM 635 CA PRO A 127 16.081 18.908 -10.989 1.00 0.00 C ATOM 636 C PRO A 127 16.839 17.599 -10.673 1.00 0.00 C ATOM 637 O PRO A 127 18.020 17.638 -10.287 1.00 0.00 O ATOM 638 CB PRO A 127 16.315 19.380 -12.453 1.00 0.00 C ATOM 639 CG PRO A 127 17.447 20.360 -12.357 1.00 0.00 C ATOM 640 CD PRO A 127 17.262 21.066 -11.031 1.00 0.00 C ATOM 0 HA PRO A 127 15.033 18.683 -10.792 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.569 18.543 -13.104 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.421 19.846 -12.867 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.410 19.852 -12.400 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.424 21.068 -13.185 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.215 21.388 -10.612 1.00 0.00 H new ATOM 0 HD3 PRO A 127 16.642 21.956 -11.134 1.00 0.00 H new ATOM 648 N LEU A 128 16.150 16.452 -10.820 1.00 0.00 N ATOM 649 CA LEU A 128 16.729 15.128 -10.534 1.00 0.00 C ATOM 650 C LEU A 128 17.795 14.813 -11.597 1.00 0.00 C ATOM 651 O LEU A 128 17.466 14.381 -12.711 1.00 0.00 O ATOM 652 CB LEU A 128 15.621 14.024 -10.500 1.00 0.00 C ATOM 653 CG LEU A 128 15.850 12.774 -9.573 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.633 11.822 -9.648 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.165 12.011 -9.892 1.00 0.00 C ATOM 0 H LEU A 128 15.182 16.418 -11.139 1.00 0.00 H new ATOM 0 HA LEU A 128 17.195 15.141 -9.549 1.00 0.00 H new ATOM 0 HB2 LEU A 128 14.687 14.498 -10.197 1.00 0.00 H new ATOM 0 HB3 LEU A 128 15.479 13.662 -11.518 1.00 0.00 H new ATOM 0 HG LEU A 128 15.954 13.150 -8.555 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.804 10.961 -9.002 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.738 12.350 -9.320 1.00 0.00 H new ATOM 0 HD13 LEU A 128 14.499 11.484 -10.675 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.264 11.160 -9.218 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.139 11.657 -10.923 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.015 12.680 -9.759 1.00 0.00 H new