USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 NoAdj-H: A 24 SME H2 : A 24 SME N : A 23 PHE C :(H bumps) USER MOD NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -142:sc= 0.708 (180deg=0.0251) USER MOD Single : A 15 ASN :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl -108:sc= -0.27 (180deg=-1.17) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0131 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -7.257 0.011 -1.660 1.00 1.91 N ATOM 2 CA PHE A 1 -7.727 1.174 -0.864 1.00 1.58 C ATOM 3 C PHE A 1 -6.625 2.219 -0.723 1.00 1.22 C ATOM 4 O PHE A 1 -5.480 1.983 -1.108 1.00 1.22 O ATOM 5 CB PHE A 1 -8.185 0.714 0.522 1.00 1.51 C ATOM 6 CG PHE A 1 -7.103 0.046 1.321 1.00 1.21 C ATOM 7 CD1 PHE A 1 -6.275 0.789 2.147 1.00 0.98 C ATOM 8 CD2 PHE A 1 -6.914 -1.325 1.245 1.00 1.63 C ATOM 9 CE1 PHE A 1 -5.278 0.177 2.884 1.00 1.21 C ATOM 10 CE2 PHE A 1 -5.919 -1.943 1.979 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.099 -1.191 2.799 1.00 1.67 C ATOM 0 H1 PHE A 1 -8.029 -0.327 -2.270 1.00 1.91 H new ATOM 0 H2 PHE A 1 -6.450 0.297 -2.250 1.00 1.91 H new ATOM 0 H3 PHE A 1 -6.963 -0.753 -1.018 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.568 1.627 -1.389 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -8.556 1.575 1.077 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -9.021 0.023 0.409 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -6.410 1.858 2.216 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -7.551 -1.917 0.605 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -4.640 0.767 3.525 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -5.782 -3.012 1.912 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.320 -1.671 3.372 1.00 1.67 H new ATOM 23 N PHE A 2 -6.978 3.373 -0.168 1.00 1.12 N ATOM 24 CA PHE A 2 -6.019 4.454 0.025 1.00 0.89 C ATOM 25 C PHE A 2 -4.867 4.006 0.919 1.00 0.68 C ATOM 26 O PHE A 2 -5.070 3.650 2.080 1.00 0.76 O ATOM 27 CB PHE A 2 -6.712 5.674 0.637 1.00 1.09 C ATOM 28 CG PHE A 2 -5.786 6.830 0.891 1.00 1.83 C ATOM 29 CD1 PHE A 2 -4.912 6.811 1.966 1.00 2.03 C ATOM 30 CD2 PHE A 2 -5.790 7.936 0.055 1.00 2.76 C ATOM 31 CE1 PHE A 2 -4.059 7.872 2.202 1.00 2.97 C ATOM 32 CE2 PHE A 2 -4.939 8.999 0.287 1.00 3.82 C ATOM 33 CZ PHE A 2 -4.073 8.968 1.361 1.00 3.88 C ATOM 0 H PHE A 2 -7.922 3.584 0.156 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.613 4.726 -0.949 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -7.511 5.999 -0.029 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.180 5.382 1.577 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.897 5.957 2.627 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -6.466 7.967 -0.787 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -3.382 7.845 3.043 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -4.951 9.854 -0.372 1.00 3.82 H new ATOM 0 HZ PHE A 2 -3.408 9.799 1.544 1.00 3.88 H new ATOM 43 N CYS A 3 -3.658 4.027 0.370 1.00 0.57 N ATOM 44 CA CYS A 3 -2.472 3.622 1.116 1.00 0.57 C ATOM 45 C CYS A 3 -1.700 4.841 1.622 1.00 0.61 C ATOM 46 O CYS A 3 -1.253 5.670 0.828 1.00 0.99 O ATOM 47 CB CYS A 3 -1.564 2.765 0.234 1.00 0.93 C ATOM 48 SG CYS A 3 -0.947 3.622 -1.250 1.00 1.70 S ATOM 0 H CYS A 3 -3.473 4.320 -0.589 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.797 3.038 1.977 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.713 2.428 0.826 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -2.111 1.874 -0.075 1.00 0.93 H new ATOM 53 N PRO A 4 -1.531 4.966 2.951 1.00 0.70 N ATOM 54 CA PRO A 4 -0.804 6.089 3.548 1.00 1.04 C ATOM 55 C PRO A 4 0.708 5.954 3.391 1.00 1.10 C ATOM 56 O PRO A 4 1.443 6.935 3.516 1.00 1.34 O ATOM 57 CB PRO A 4 -1.197 6.013 5.023 1.00 1.45 C ATOM 58 CG PRO A 4 -1.471 4.570 5.263 1.00 1.44 C ATOM 59 CD PRO A 4 -2.036 4.029 3.976 1.00 0.96 C ATOM 0 HA PRO A 4 -1.053 7.037 3.071 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.396 6.377 5.666 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -2.075 6.624 5.231 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.559 4.042 5.540 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -2.177 4.439 6.083 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.699 3.010 3.788 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -3.126 4.006 3.995 1.00 0.96 H new ATOM 67 N PHE A 5 1.168 4.737 3.117 1.00 1.14 N ATOM 68 CA PHE A 5 2.594 4.481 2.947 1.00 1.43 C ATOM 69 C PHE A 5 2.842 3.527 1.781 1.00 1.59 C ATOM 70 O PHE A 5 3.410 3.914 0.759 1.00 1.55 O ATOM 71 CB PHE A 5 3.184 3.897 4.231 1.00 1.70 C ATOM 72 CG PHE A 5 2.782 4.648 5.468 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.385 5.852 5.792 1.00 1.96 C ATOM 74 CD2 PHE A 5 1.796 4.149 6.305 1.00 2.16 C ATOM 75 CE1 PHE A 5 3.013 6.546 6.929 1.00 2.35 C ATOM 76 CE2 PHE A 5 1.420 4.837 7.442 1.00 2.54 C ATOM 77 CZ PHE A 5 2.028 6.037 7.754 1.00 2.60 C ATOM 0 H PHE A 5 0.575 3.914 3.008 1.00 1.14 H new ATOM 0 HA PHE A 5 3.084 5.430 2.727 1.00 1.43 H new ATOM 0 HB2 PHE A 5 2.869 2.858 4.327 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.271 3.894 4.154 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.155 6.254 5.149 1.00 1.96 H new ATOM 0 HD2 PHE A 5 1.316 3.212 6.065 1.00 2.16 H new ATOM 0 HE1 PHE A 5 3.491 7.484 7.172 1.00 2.35 H new ATOM 0 HE2 PHE A 5 0.651 4.437 8.086 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.734 6.577 8.642 1.00 2.60 H new ATOM 87 N GLY A 6 2.412 2.279 1.943 1.00 2.04 N ATOM 88 CA GLY A 6 2.598 1.289 0.898 1.00 2.45 C ATOM 89 C GLY A 6 1.874 -0.009 1.194 1.00 2.10 C ATOM 90 O GLY A 6 0.677 -0.135 0.932 1.00 1.85 O ATOM 0 H GLY A 6 1.938 1.936 2.779 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.240 1.693 -0.049 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.663 1.088 0.777 1.00 2.45 H new ATOM 94 N CYS A 7 2.602 -0.977 1.741 1.00 2.17 N ATOM 95 CA CYS A 7 2.028 -2.276 2.080 1.00 1.90 C ATOM 96 C CYS A 7 1.483 -2.278 3.511 1.00 1.77 C ATOM 97 O CYS A 7 1.167 -3.331 4.064 1.00 1.94 O ATOM 98 CB CYS A 7 3.090 -3.369 1.909 1.00 2.12 C ATOM 99 SG CYS A 7 2.511 -5.066 2.238 1.00 2.20 S ATOM 0 H CYS A 7 3.594 -0.887 1.960 1.00 2.17 H new ATOM 0 HA CYS A 7 1.195 -2.476 1.406 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.475 -3.324 0.890 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.925 -3.151 2.575 1.00 2.12 H new ATOM 104 N ALA A 8 1.370 -1.090 4.105 1.00 2.01 N ATOM 105 CA ALA A 8 0.863 -0.960 5.466 1.00 2.15 C ATOM 106 C ALA A 8 -0.563 -1.485 5.574 1.00 1.86 C ATOM 107 O ALA A 8 -1.478 -0.965 4.934 1.00 2.17 O ATOM 108 CB ALA A 8 0.926 0.494 5.913 1.00 2.55 C ATOM 0 H ALA A 8 1.623 -0.206 3.663 1.00 2.01 H new ATOM 0 HA ALA A 8 1.493 -1.561 6.122 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.545 0.579 6.931 1.00 2.55 H new ATOM 0 HB2 ALA A 8 1.959 0.840 5.883 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.319 1.106 5.246 1.00 2.55 H new ATOM 114 N LEU A 9 -0.747 -2.520 6.386 1.00 1.84 N ATOM 115 CA LEU A 9 -2.063 -3.118 6.578 1.00 1.78 C ATOM 116 C LEU A 9 -2.665 -3.561 5.247 1.00 1.36 C ATOM 117 O LEU A 9 -3.883 -3.684 5.117 1.00 1.51 O ATOM 118 CB LEU A 9 -3.001 -2.127 7.269 1.00 2.26 C ATOM 119 CG LEU A 9 -2.548 -1.667 8.656 1.00 2.99 C ATOM 120 CD1 LEU A 9 -3.555 -0.695 9.250 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.352 -2.863 9.575 1.00 3.11 C ATOM 0 H LEU A 9 -0.001 -2.963 6.922 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.943 -3.998 7.210 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.113 -1.251 6.631 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.986 -2.584 7.358 1.00 2.26 H new ATOM 0 HG LEU A 9 -1.593 -1.152 8.554 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -3.217 -0.378 10.237 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.647 0.176 8.601 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -4.525 -1.185 9.339 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -2.030 -2.518 10.557 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.292 -3.406 9.671 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -1.593 -3.524 9.156 1.00 3.11 H new ATOM 133 N VAL A 10 -1.806 -3.797 4.259 1.00 1.09 N ATOM 134 CA VAL A 10 -2.260 -4.226 2.943 1.00 0.95 C ATOM 135 C VAL A 10 -2.154 -5.740 2.797 1.00 0.86 C ATOM 136 O VAL A 10 -3.161 -6.446 2.830 1.00 1.06 O ATOM 137 CB VAL A 10 -1.456 -3.544 1.818 1.00 1.26 C ATOM 138 CG1 VAL A 10 -1.970 -3.974 0.451 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.518 -2.030 1.963 1.00 1.63 C ATOM 0 H VAL A 10 -0.795 -3.698 4.346 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.305 -3.929 2.853 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.415 -3.856 1.902 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.389 -3.481 -0.328 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -1.871 -5.055 0.348 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.019 -3.695 0.352 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.945 -1.564 1.161 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.556 -1.701 1.906 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.097 -1.739 2.926 1.00 1.63 H new ATOM 149 N ASP A 11 -0.930 -6.236 2.636 1.00 0.96 N ATOM 150 CA ASP A 11 -0.707 -7.669 2.488 1.00 1.15 C ATOM 151 C ASP A 11 0.656 -8.074 3.031 1.00 1.38 C ATOM 152 O ASP A 11 1.275 -9.017 2.541 1.00 1.99 O ATOM 153 CB ASP A 11 -0.829 -8.079 1.020 1.00 1.49 C ATOM 154 CG ASP A 11 -0.778 -9.582 0.829 1.00 2.11 C ATOM 155 OD1 ASP A 11 -1.833 -10.235 0.973 1.00 2.07 O ATOM 156 OD2 ASP A 11 0.317 -10.106 0.534 1.00 2.90 O ATOM 0 H ASP A 11 -0.082 -5.669 2.605 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.472 -8.187 3.067 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -1.767 -7.697 0.616 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -0.024 -7.616 0.449 1.00 1.49 H new ATOM 161 N CYS A 12 1.111 -7.361 4.054 1.00 1.17 N ATOM 162 CA CYS A 12 2.404 -7.646 4.669 1.00 1.51 C ATOM 163 C CYS A 12 2.709 -6.663 5.798 1.00 1.88 C ATOM 164 O CYS A 12 3.277 -7.037 6.825 1.00 2.20 O ATOM 165 CB CYS A 12 3.523 -7.597 3.618 1.00 1.32 C ATOM 166 SG CYS A 12 4.094 -5.918 3.183 1.00 1.76 S ATOM 0 H CYS A 12 0.605 -6.582 4.476 1.00 1.17 H new ATOM 0 HA CYS A 12 2.355 -8.650 5.092 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.374 -8.170 3.987 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.173 -8.092 2.712 1.00 1.32 H new ATOM 171 N GLY A 13 2.328 -5.406 5.599 1.00 2.07 N ATOM 172 CA GLY A 13 2.579 -4.383 6.597 1.00 2.67 C ATOM 173 C GLY A 13 3.349 -3.206 6.027 1.00 2.12 C ATOM 174 O GLY A 13 3.697 -3.206 4.846 1.00 1.94 O ATOM 0 H GLY A 13 1.848 -5.077 4.761 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.630 -4.032 7.003 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.140 -4.815 7.426 1.00 2.67 H new ATOM 178 N PRO A 14 3.629 -2.178 6.846 1.00 2.13 N ATOM 179 CA PRO A 14 4.367 -0.991 6.403 1.00 2.09 C ATOM 180 C PRO A 14 5.866 -1.246 6.283 1.00 2.16 C ATOM 181 O PRO A 14 6.656 -0.756 7.091 1.00 2.62 O ATOM 182 CB PRO A 14 4.084 0.018 7.514 1.00 2.47 C ATOM 183 CG PRO A 14 3.914 -0.820 8.731 1.00 2.68 C ATOM 184 CD PRO A 14 3.248 -2.089 8.270 1.00 2.57 C ATOM 0 HA PRO A 14 4.060 -0.661 5.411 1.00 2.09 H new ATOM 0 HB2 PRO A 14 4.905 0.725 7.629 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.188 0.602 7.304 1.00 2.47 H new ATOM 0 HG2 PRO A 14 4.876 -1.031 9.197 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.305 -0.308 9.476 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.597 -2.954 8.834 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.166 -2.043 8.394 1.00 2.57 H new ATOM 192 N ASN A 15 6.255 -2.016 5.272 1.00 1.89 N ATOM 193 CA ASN A 15 7.662 -2.332 5.054 1.00 2.09 C ATOM 194 C ASN A 15 7.963 -2.549 3.572 1.00 1.59 C ATOM 195 O ASN A 15 8.876 -1.937 3.019 1.00 1.59 O ATOM 196 CB ASN A 15 8.050 -3.578 5.854 1.00 2.59 C ATOM 197 CG ASN A 15 9.504 -3.979 5.660 1.00 2.94 C ATOM 198 OD1 ASN A 15 10.383 -2.993 5.506 1.00 3.03 O flip ATOM 199 ND2 ASN A 15 9.834 -5.165 5.657 1.00 3.74 N flip ATOM 0 H ASN A 15 5.618 -2.432 4.593 1.00 1.89 H new ATOM 0 HA ASN A 15 8.253 -1.482 5.396 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.867 -3.395 6.913 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.407 -4.407 5.559 1.00 2.59 H new ATOM 0 HD21 ASN A 15 9.128 -5.891 5.778 1.00 3.74 H new ATOM 0 HD22 ASN A 15 10.813 -5.422 5.533 1.00 3.74 H new ATOM 206 N ARG A 16 7.191 -3.424 2.933 1.00 1.32 N ATOM 207 CA ARG A 16 7.388 -3.726 1.519 1.00 0.97 C ATOM 208 C ARG A 16 6.502 -2.848 0.639 1.00 1.13 C ATOM 209 O ARG A 16 5.456 -2.373 1.076 1.00 1.54 O ATOM 210 CB ARG A 16 7.091 -5.202 1.248 1.00 0.97 C ATOM 211 CG ARG A 16 7.920 -6.153 2.097 1.00 1.66 C ATOM 212 CD ARG A 16 7.633 -7.604 1.752 1.00 1.96 C ATOM 213 NE ARG A 16 7.977 -7.917 0.368 1.00 2.70 N ATOM 214 CZ ARG A 16 8.071 -9.155 -0.111 1.00 3.42 C ATOM 215 NH1 ARG A 16 7.844 -10.198 0.678 1.00 3.70 N ATOM 216 NH2 ARG A 16 8.391 -9.352 -1.383 1.00 4.27 N ATOM 0 H ARG A 16 6.425 -3.935 3.371 1.00 1.32 H new ATOM 0 HA ARG A 16 8.429 -3.517 1.273 1.00 0.97 H new ATOM 0 HB2 ARG A 16 6.033 -5.391 1.432 1.00 0.97 H new ATOM 0 HB3 ARG A 16 7.274 -5.414 0.195 1.00 0.97 H new ATOM 0 HG2 ARG A 16 8.980 -5.946 1.948 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.707 -5.980 3.152 1.00 1.66 H new ATOM 0 HD2 ARG A 16 8.197 -8.254 2.421 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.577 -7.814 1.919 1.00 1.96 H new ATOM 0 HE ARG A 16 8.156 -7.141 -0.269 1.00 2.70 H new ATOM 0 HH11 ARG A 16 7.596 -10.053 1.657 1.00 3.70 H new ATOM 0 HH12 ARG A 16 7.917 -11.145 0.306 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.565 -8.554 -1.994 1.00 4.27 H new ATOM 0 HH22 ARG A 16 8.463 -10.301 -1.750 1.00 4.27 H new ATOM 230 N PRO A 17 6.922 -2.616 -0.617 1.00 1.34 N ATOM 231 CA PRO A 17 6.171 -1.800 -1.565 1.00 1.75 C ATOM 232 C PRO A 17 5.141 -2.610 -2.348 1.00 1.40 C ATOM 233 O PRO A 17 5.289 -3.820 -2.519 1.00 1.74 O ATOM 234 CB PRO A 17 7.267 -1.288 -2.492 1.00 2.56 C ATOM 235 CG PRO A 17 8.271 -2.392 -2.532 1.00 2.62 C ATOM 236 CD PRO A 17 8.175 -3.120 -1.210 1.00 1.72 C ATOM 0 HA PRO A 17 5.591 -1.018 -1.076 1.00 1.75 H new ATOM 0 HB2 PRO A 17 6.876 -1.071 -3.486 1.00 2.56 H new ATOM 0 HB3 PRO A 17 7.707 -0.365 -2.114 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.068 -3.069 -3.362 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.275 -1.996 -2.683 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.144 -4.200 -1.350 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.033 -2.906 -0.573 1.00 1.72 H new ATOM 244 N CYS A 18 4.100 -1.933 -2.825 1.00 1.44 N ATOM 245 CA CYS A 18 3.045 -2.587 -3.593 1.00 1.36 C ATOM 246 C CYS A 18 2.954 -2.000 -4.997 1.00 1.33 C ATOM 247 O CYS A 18 3.646 -1.037 -5.326 1.00 2.27 O ATOM 248 CB CYS A 18 1.697 -2.435 -2.884 1.00 2.19 C ATOM 249 SG CYS A 18 1.623 -3.213 -1.237 1.00 2.85 S ATOM 0 H CYS A 18 3.965 -0.931 -2.693 1.00 1.44 H new ATOM 0 HA CYS A 18 3.292 -3.646 -3.671 1.00 1.36 H new ATOM 0 HB2 CYS A 18 1.471 -1.374 -2.782 1.00 2.19 H new ATOM 0 HB3 CYS A 18 0.918 -2.867 -3.512 1.00 2.19 H new ATOM 254 N ARG A 19 2.094 -2.590 -5.820 1.00 0.99 N ATOM 255 CA ARG A 19 1.905 -2.128 -7.190 1.00 1.62 C ATOM 256 C ARG A 19 0.811 -1.070 -7.253 1.00 1.24 C ATOM 257 O ARG A 19 -0.342 -1.372 -7.557 1.00 1.80 O ATOM 258 CB ARG A 19 1.549 -3.301 -8.105 1.00 2.73 C ATOM 259 CG ARG A 19 2.622 -4.374 -8.166 1.00 3.50 C ATOM 260 CD ARG A 19 3.938 -3.816 -8.682 1.00 4.02 C ATOM 261 NE ARG A 19 3.805 -3.249 -10.022 1.00 4.81 N ATOM 262 CZ ARG A 19 4.724 -2.475 -10.594 1.00 5.57 C ATOM 263 NH1 ARG A 19 5.842 -2.171 -9.946 1.00 5.63 N ATOM 264 NH2 ARG A 19 4.525 -2.001 -11.817 1.00 6.47 N ATOM 0 H ARG A 19 1.516 -3.390 -5.562 1.00 0.99 H new ATOM 0 HA ARG A 19 2.840 -1.685 -7.532 1.00 1.62 H new ATOM 0 HB2 ARG A 19 0.618 -3.750 -7.760 1.00 2.73 H new ATOM 0 HB3 ARG A 19 1.367 -2.923 -9.111 1.00 2.73 H new ATOM 0 HG2 ARG A 19 2.770 -4.799 -7.173 1.00 3.50 H new ATOM 0 HG3 ARG A 19 2.290 -5.185 -8.814 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.299 -3.048 -7.998 1.00 4.02 H new ATOM 0 HD3 ARG A 19 4.687 -4.608 -8.696 1.00 4.02 H new ATOM 0 HE ARG A 19 2.958 -3.459 -10.550 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.000 -2.531 -9.005 1.00 5.63 H new ATOM 0 HH12 ARG A 19 6.543 -1.577 -10.389 1.00 5.63 H new ATOM 0 HH21 ARG A 19 3.667 -2.230 -12.319 1.00 6.47 H new ATOM 0 HH22 ARG A 19 5.230 -1.408 -12.255 1.00 6.47 H new ATOM 278 N ASP A 20 1.184 0.173 -6.967 1.00 0.93 N ATOM 279 CA ASP A 20 0.234 1.278 -6.981 1.00 1.08 C ATOM 280 C ASP A 20 0.432 2.162 -8.206 1.00 0.84 C ATOM 281 O ASP A 20 1.560 2.401 -8.639 1.00 1.04 O ATOM 282 CB ASP A 20 0.387 2.121 -5.713 1.00 2.00 C ATOM 283 CG ASP A 20 1.767 2.736 -5.590 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.654 2.089 -4.994 1.00 3.46 O ATOM 285 OD2 ASP A 20 1.961 3.865 -6.088 1.00 3.19 O ATOM 0 H ASP A 20 2.138 0.440 -6.723 1.00 0.93 H new ATOM 0 HA ASP A 20 -0.769 0.854 -7.020 1.00 1.08 H new ATOM 0 HB2 ASP A 20 -0.362 2.913 -5.714 1.00 2.00 H new ATOM 0 HB3 ASP A 20 0.191 1.498 -4.840 1.00 2.00 H new ATOM 290 N THR A 21 -0.674 2.646 -8.760 1.00 0.99 N ATOM 291 CA THR A 21 -0.629 3.520 -9.925 1.00 1.20 C ATOM 292 C THR A 21 -0.540 4.979 -9.490 1.00 1.03 C ATOM 293 O THR A 21 -0.048 5.832 -10.228 1.00 1.48 O ATOM 294 CB THR A 21 -1.870 3.331 -10.820 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.001 1.953 -11.190 1.00 2.48 O ATOM 296 CG2 THR A 21 -1.774 4.188 -12.074 1.00 2.19 C ATOM 0 H THR A 21 -1.615 2.447 -8.420 1.00 0.99 H new ATOM 0 HA THR A 21 0.258 3.253 -10.500 1.00 1.20 H new ATOM 0 HB THR A 21 -2.747 3.643 -10.253 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.792 1.840 -11.757 1.00 2.48 H new ATOM 0 HG21 THR A 21 -2.662 4.036 -12.688 1.00 2.19 H new ATOM 0 HG22 THR A 21 -1.703 5.239 -11.792 1.00 2.19 H new ATOM 0 HG23 THR A 21 -0.888 3.904 -12.642 1.00 2.19 H new ATOM 304 N GLY A 22 -1.024 5.254 -8.281 1.00 0.81 N ATOM 305 CA GLY A 22 -0.987 6.600 -7.746 1.00 0.92 C ATOM 306 C GLY A 22 -0.544 6.618 -6.296 1.00 0.88 C ATOM 307 O GLY A 22 -0.106 5.596 -5.766 1.00 1.14 O ATOM 0 H GLY A 22 -1.443 4.561 -7.661 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -0.307 7.209 -8.341 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -1.976 7.052 -7.830 1.00 0.92 H new ATOM 311 N PHE A 23 -0.653 7.774 -5.651 1.00 1.07 N ATOM 312 CA PHE A 23 -0.253 7.902 -4.248 1.00 1.36 C ATOM 313 C PHE A 23 -1.420 7.606 -3.309 1.00 1.25 C ATOM 314 O PHE A 23 -1.676 8.356 -2.367 1.00 1.95 O ATOM 315 CB PHE A 23 0.298 9.307 -3.978 1.00 1.93 C ATOM 316 CG PHE A 23 -0.325 10.351 -4.851 1.00 2.13 C ATOM 317 CD1 PHE A 23 -1.515 10.958 -4.488 1.00 2.21 C ATOM 318 CD2 PHE A 23 0.264 10.696 -6.054 1.00 2.69 C ATOM 319 CE1 PHE A 23 -2.106 11.893 -5.314 1.00 2.67 C ATOM 320 CE2 PHE A 23 -0.318 11.634 -6.879 1.00 3.30 C ATOM 321 CZ PHE A 23 -1.504 12.231 -6.510 1.00 3.20 C ATOM 0 H PHE A 23 -1.012 8.632 -6.070 1.00 1.07 H new ATOM 0 HA PHE A 23 0.530 7.169 -4.055 1.00 1.36 H new ATOM 0 HB2 PHE A 23 0.127 9.565 -2.933 1.00 1.93 H new ATOM 0 HB3 PHE A 23 1.377 9.306 -4.134 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -1.985 10.698 -3.551 1.00 2.21 H new ATOM 0 HD2 PHE A 23 1.190 10.225 -6.350 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -3.037 12.359 -5.026 1.00 2.67 H new ATOM 0 HE2 PHE A 23 0.154 11.901 -7.813 1.00 3.30 H new ATOM 0 HZ PHE A 23 -1.963 12.964 -7.157 1.00 3.20 H new HETATM 331 N SME A 24 -2.126 6.508 -3.569 1.00 0.96 N HETATM 332 CA SME A 24 -3.265 6.117 -2.740 1.00 1.11 C HETATM 333 CB SME A 24 -4.308 7.237 -2.710 1.00 1.40 C HETATM 334 CG SME A 24 -4.822 7.624 -4.088 1.00 2.37 C HETATM 335 S SME A 24 -5.998 8.993 -4.033 1.00 2.88 S HETATM 336 OE SME A 24 -6.449 9.302 -5.347 1.00 3.85 O HETATM 337 CE SME A 24 -5.049 10.325 -3.313 1.00 3.50 C HETATM 338 C SME A 24 -3.912 4.830 -3.249 1.00 0.98 C HETATM 339 O SME A 24 -5.124 4.651 -3.131 1.00 1.11 O HETATM 0 HG3 SME A 24 -3.979 7.900 -4.722 1.00 2.37 H new HETATM 0 HG2 SME A 24 -5.298 6.759 -4.550 1.00 2.37 H new HETATM 0 HE3 SME A 24 -5.393 10.507 -2.295 1.00 3.50 H new HETATM 0 HE2 SME A 24 -3.994 10.052 -3.296 1.00 3.50 H new HETATM 0 HE1 SME A 24 -5.181 11.229 -3.908 1.00 3.50 H new HETATM 0 HB3 SME A 24 -5.149 6.923 -2.092 1.00 1.40 H new HETATM 0 HB2 SME A 24 -3.873 8.115 -2.233 1.00 1.40 H new HETATM 0 HA SME A 24 -2.892 5.938 -1.732 1.00 1.11 H new ATOM 349 N SER A 25 -3.106 3.936 -3.814 1.00 0.83 N ATOM 350 CA SER A 25 -3.617 2.674 -4.334 1.00 0.83 C ATOM 351 C SER A 25 -2.547 1.592 -4.251 1.00 0.74 C ATOM 352 O SER A 25 -2.125 1.040 -5.268 1.00 1.06 O ATOM 353 CB SER A 25 -4.087 2.846 -5.781 1.00 0.96 C ATOM 354 OG SER A 25 -5.124 3.808 -5.869 1.00 1.72 O ATOM 0 H SER A 25 -2.100 4.062 -3.923 1.00 0.83 H new ATOM 0 HA SER A 25 -4.468 2.368 -3.725 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.248 3.153 -6.405 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.440 1.890 -6.168 1.00 0.96 H new ATOM 0 HG SER A 25 -5.406 3.901 -6.803 1.00 1.72 H new ATOM 360 N CYS A 26 -2.113 1.291 -3.035 1.00 0.57 N ATOM 361 CA CYS A 26 -1.081 0.286 -2.821 1.00 0.56 C ATOM 362 C CYS A 26 -1.692 -1.065 -2.474 1.00 0.52 C ATOM 363 O CYS A 26 -2.287 -1.236 -1.410 1.00 0.76 O ATOM 364 CB CYS A 26 -0.130 0.733 -1.712 1.00 0.82 C ATOM 365 SG CYS A 26 0.536 2.414 -1.934 1.00 1.98 S ATOM 0 H CYS A 26 -2.460 1.729 -2.181 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.520 0.176 -3.749 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.654 0.685 -0.758 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.701 0.029 -1.655 1.00 0.82 H new ATOM 370 N ASP A 27 -1.541 -2.020 -3.382 1.00 0.57 N ATOM 371 CA ASP A 27 -2.072 -3.361 -3.177 1.00 0.82 C ATOM 372 C ASP A 27 -1.030 -4.421 -3.525 1.00 1.04 C ATOM 373 O ASP A 27 -0.688 -4.607 -4.693 1.00 1.17 O ATOM 374 CB ASP A 27 -3.332 -3.568 -4.022 1.00 1.01 C ATOM 375 CG ASP A 27 -3.955 -4.934 -3.811 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.586 -5.876 -4.543 1.00 2.01 O ATOM 377 OD2 ASP A 27 -4.814 -5.062 -2.912 1.00 1.82 O ATOM 0 H ASP A 27 -1.054 -1.891 -4.269 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.329 -3.465 -2.123 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -4.062 -2.797 -3.775 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -3.083 -3.445 -5.076 1.00 1.01 H new ATOM 382 N CYS A 28 -0.530 -5.113 -2.506 1.00 1.41 N ATOM 383 CA CYS A 28 0.471 -6.156 -2.707 1.00 1.76 C ATOM 384 C CYS A 28 -0.195 -7.511 -2.931 1.00 2.29 C ATOM 385 O CYS A 28 -0.507 -7.830 -4.097 1.00 2.84 O ATOM 386 CB CYS A 28 1.414 -6.233 -1.504 1.00 2.09 C ATOM 387 SG CYS A 28 2.685 -4.928 -1.460 1.00 2.38 S ATOM 388 OXT CYS A 28 -0.397 -8.242 -1.939 1.00 2.62 O ATOM 0 H CYS A 28 -0.801 -4.971 -1.533 1.00 1.41 H new ATOM 0 HA CYS A 28 1.049 -5.901 -3.595 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.823 -6.178 -0.590 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.908 -7.205 -1.506 1.00 2.09 H new TER 393 CYS A 28