USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 174 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 34 CYS SG : rot 169:sc= -1.75! USER MOD Set 1.2: A 37 CYS SG : rot -155:sc= -1.18! USER MOD Set 1.3: A 50 HIS : no HE2:sc= -1.22 K(o=-6.5,f=-22!) USER MOD Set 1.4: A 54 HIS :FLIP no HE2:sc= -2.34 F(o=-7.6!,f=-6.5) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -127:sc= 0.446 (180deg=-0.137) USER MOD Single : A 42 SER OG : rot 55:sc= 0.522 USER MOD Single : A 47 CYS SG : rot 4:sc= -1.35! USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.014 (180deg=-0.269) USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0441) USER MOD Single : A 53 THR OG1 : rot -63:sc= 1.26 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -9.235 1.566 -1.487 1.00 0.64 N ATOM 38 CA PHE A 32 -7.951 1.061 -1.946 1.00 0.51 C ATOM 39 C PHE A 32 -7.632 -0.256 -1.257 1.00 0.49 C ATOM 40 O PHE A 32 -6.995 -0.284 -0.205 1.00 0.67 O ATOM 41 CB PHE A 32 -6.837 2.081 -1.684 1.00 0.47 C ATOM 42 CG PHE A 32 -7.082 3.418 -2.325 1.00 0.76 C ATOM 43 CD1 PHE A 32 -6.933 3.582 -3.693 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.454 4.511 -1.561 1.00 1.21 C ATOM 45 CE1 PHE A 32 -7.150 4.810 -4.285 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.673 5.741 -2.148 1.00 1.69 C ATOM 47 CZ PHE A 32 -7.545 5.887 -3.509 1.00 1.68 C ATOM 0 HA PHE A 32 -8.012 0.894 -3.021 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.727 2.218 -0.608 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.893 1.678 -2.052 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -6.644 2.739 -4.303 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.574 4.400 -0.493 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -7.012 4.930 -5.349 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.945 6.589 -1.538 1.00 1.69 H new ATOM 0 HZ PHE A 32 -7.752 6.840 -3.972 1.00 1.68 H new ATOM 57 N SER A 33 -8.094 -1.341 -1.847 1.00 0.69 N ATOM 58 CA SER A 33 -7.882 -2.660 -1.289 1.00 0.73 C ATOM 59 C SER A 33 -6.695 -3.322 -1.974 1.00 0.80 C ATOM 60 O SER A 33 -6.812 -3.863 -3.077 1.00 1.06 O ATOM 61 CB SER A 33 -9.143 -3.510 -1.449 1.00 0.83 C ATOM 62 OG SER A 33 -9.056 -4.719 -0.712 1.00 1.39 O ATOM 0 H SER A 33 -8.622 -1.333 -2.719 1.00 0.69 H new ATOM 0 HA SER A 33 -7.666 -2.570 -0.225 1.00 0.73 H new ATOM 0 HB2 SER A 33 -10.011 -2.941 -1.114 1.00 0.83 H new ATOM 0 HB3 SER A 33 -9.298 -3.737 -2.504 1.00 0.83 H new ATOM 0 HG SER A 33 -9.879 -5.237 -0.835 1.00 1.39 H new ATOM 68 N CYS A 34 -5.555 -3.266 -1.315 1.00 0.68 N ATOM 69 CA CYS A 34 -4.325 -3.817 -1.850 1.00 0.74 C ATOM 70 C CYS A 34 -4.325 -5.334 -1.681 1.00 0.63 C ATOM 71 O CYS A 34 -4.123 -5.838 -0.579 1.00 0.67 O ATOM 72 CB CYS A 34 -3.137 -3.195 -1.116 1.00 0.78 C ATOM 73 SG CYS A 34 -1.513 -3.751 -1.670 1.00 0.93 S ATOM 0 H CYS A 34 -5.455 -2.838 -0.395 1.00 0.68 H new ATOM 0 HA CYS A 34 -4.246 -3.588 -2.913 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -3.189 -2.112 -1.226 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -3.234 -3.412 -0.052 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.594 -2.989 -1.155 1.00 0.93 H new ATOM 78 N ARG A 35 -4.544 -6.054 -2.777 1.00 0.74 N ATOM 79 CA ARG A 35 -4.640 -7.511 -2.737 1.00 0.80 C ATOM 80 C ARG A 35 -3.286 -8.121 -2.395 1.00 0.65 C ATOM 81 O ARG A 35 -3.209 -9.206 -1.817 1.00 0.74 O ATOM 82 CB ARG A 35 -5.140 -8.051 -4.083 1.00 1.19 C ATOM 83 CG ARG A 35 -5.478 -9.534 -4.065 1.00 1.95 C ATOM 84 CD ARG A 35 -5.982 -10.004 -5.422 1.00 2.45 C ATOM 85 NE ARG A 35 -7.204 -9.309 -5.832 1.00 3.17 N ATOM 86 CZ ARG A 35 -7.886 -9.598 -6.945 1.00 3.95 C ATOM 87 NH1 ARG A 35 -7.495 -10.596 -7.729 1.00 4.08 N ATOM 88 NH2 ARG A 35 -8.972 -8.906 -7.261 1.00 4.92 N ATOM 0 H ARG A 35 -4.659 -5.651 -3.707 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.355 -7.790 -1.963 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -6.026 -7.490 -4.382 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.378 -7.871 -4.841 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -4.594 -10.107 -3.785 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -6.237 -9.727 -3.306 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -5.206 -9.843 -6.171 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -6.172 -11.077 -5.385 1.00 2.45 H new ATOM 0 HE ARG A 35 -7.555 -8.561 -5.234 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -6.672 -11.145 -7.483 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -8.018 -10.813 -8.577 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -9.290 -8.150 -6.654 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -9.490 -9.129 -8.111 1.00 4.92 H new ATOM 102 N GLU A 36 -2.226 -7.391 -2.726 1.00 0.65 N ATOM 103 CA GLU A 36 -0.868 -7.809 -2.482 1.00 0.71 C ATOM 104 C GLU A 36 -0.645 -8.158 -1.004 1.00 0.60 C ATOM 105 O GLU A 36 -0.080 -9.206 -0.684 1.00 0.70 O ATOM 106 CB GLU A 36 0.032 -6.664 -2.925 1.00 0.98 C ATOM 107 CG GLU A 36 1.464 -6.772 -2.478 1.00 0.90 C ATOM 108 CD GLU A 36 2.259 -7.811 -3.241 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.448 -7.642 -4.462 1.00 2.03 O ATOM 110 OE2 GLU A 36 2.674 -8.815 -2.631 1.00 2.64 O ATOM 0 H GLU A 36 -2.297 -6.479 -3.178 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.639 -8.716 -3.042 1.00 0.71 H new ATOM 0 HB2 GLU A 36 0.010 -6.605 -4.013 1.00 0.98 H new ATOM 0 HB3 GLU A 36 -0.382 -5.729 -2.546 1.00 0.98 H new ATOM 0 HG2 GLU A 36 1.946 -5.801 -2.592 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.487 -7.016 -1.416 1.00 0.90 H new ATOM 117 N CYS A 37 -1.113 -7.294 -0.109 1.00 0.52 N ATOM 118 CA CYS A 37 -0.928 -7.517 1.323 1.00 0.55 C ATOM 119 C CYS A 37 -2.263 -7.734 2.028 1.00 0.43 C ATOM 120 O CYS A 37 -2.310 -7.926 3.246 1.00 0.52 O ATOM 121 CB CYS A 37 -0.196 -6.336 1.948 1.00 0.69 C ATOM 122 SG CYS A 37 -1.065 -4.761 1.775 1.00 0.89 S ATOM 0 H CYS A 37 -1.619 -6.440 -0.345 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.329 -8.419 1.447 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.038 -6.538 3.007 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.789 -6.248 1.490 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.208 -3.785 1.823 1.00 0.89 H new ATOM 127 N SER A 38 -3.337 -7.678 1.248 1.00 0.37 N ATOM 128 CA SER A 38 -4.694 -7.891 1.740 1.00 0.40 C ATOM 129 C SER A 38 -5.119 -6.799 2.729 1.00 0.32 C ATOM 130 O SER A 38 -6.056 -6.978 3.509 1.00 0.45 O ATOM 131 CB SER A 38 -4.811 -9.283 2.369 1.00 0.59 C ATOM 132 OG SER A 38 -4.466 -10.290 1.422 1.00 1.35 O ATOM 0 H SER A 38 -3.290 -7.482 0.248 1.00 0.37 H new ATOM 0 HA SER A 38 -5.375 -7.831 0.891 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.156 -9.352 3.237 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.829 -9.443 2.724 1.00 0.59 H new ATOM 0 HG SER A 38 -4.544 -11.173 1.840 1.00 1.35 H new ATOM 138 N LYS A 39 -4.427 -5.664 2.682 1.00 0.24 N ATOM 139 CA LYS A 39 -4.758 -4.525 3.532 1.00 0.30 C ATOM 140 C LYS A 39 -5.532 -3.488 2.731 1.00 0.34 C ATOM 141 O LYS A 39 -5.323 -3.341 1.524 1.00 0.62 O ATOM 142 CB LYS A 39 -3.490 -3.890 4.109 1.00 0.43 C ATOM 143 CG LYS A 39 -2.605 -4.855 4.883 1.00 1.14 C ATOM 144 CD LYS A 39 -3.320 -5.442 6.088 1.00 1.45 C ATOM 145 CE LYS A 39 -2.385 -6.311 6.915 1.00 2.19 C ATOM 146 NZ LYS A 39 -1.856 -7.464 6.138 1.00 2.95 N ATOM 0 H LYS A 39 -3.632 -5.509 2.063 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.374 -4.881 4.358 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.910 -3.458 3.293 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.775 -3.069 4.767 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.285 -5.661 4.223 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -1.705 -4.336 5.213 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -3.715 -4.637 6.707 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.172 -6.035 5.755 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.553 -5.706 7.276 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -2.916 -6.679 7.793 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -2.035 -8.346 6.660 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -2.330 -7.506 5.213 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -0.832 -7.347 5.997 1.00 2.95 H new ATOM 160 N ALA A 40 -6.415 -2.765 3.395 1.00 0.27 N ATOM 161 CA ALA A 40 -7.217 -1.750 2.731 1.00 0.30 C ATOM 162 C ALA A 40 -6.956 -0.371 3.321 1.00 0.27 C ATOM 163 O ALA A 40 -6.861 -0.212 4.540 1.00 0.46 O ATOM 164 CB ALA A 40 -8.692 -2.099 2.824 1.00 0.44 C ATOM 0 H ALA A 40 -6.596 -2.861 4.394 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.929 -1.724 1.680 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -9.280 -1.330 2.323 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.869 -3.062 2.345 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.987 -2.156 3.872 1.00 0.44 H new ATOM 170 N PHE A 41 -6.827 0.615 2.448 1.00 0.21 N ATOM 171 CA PHE A 41 -6.588 1.992 2.860 1.00 0.22 C ATOM 172 C PHE A 41 -7.622 2.893 2.201 1.00 0.26 C ATOM 173 O PHE A 41 -8.190 2.539 1.167 1.00 0.40 O ATOM 174 CB PHE A 41 -5.168 2.441 2.469 1.00 0.31 C ATOM 175 CG PHE A 41 -4.075 1.546 2.994 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.774 0.350 2.359 1.00 0.69 C ATOM 177 CD2 PHE A 41 -3.346 1.899 4.118 1.00 0.72 C ATOM 178 CE1 PHE A 41 -2.777 -0.476 2.837 1.00 0.88 C ATOM 179 CE2 PHE A 41 -2.348 1.076 4.602 1.00 0.93 C ATOM 180 CZ PHE A 41 -2.061 -0.109 3.960 1.00 0.96 C ATOM 0 H PHE A 41 -6.884 0.486 1.438 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.676 2.061 3.944 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -5.098 2.483 1.382 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.003 3.453 2.839 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.328 0.061 1.478 1.00 0.69 H new ATOM 0 HD2 PHE A 41 -3.561 2.830 4.622 1.00 0.72 H new ATOM 0 HE1 PHE A 41 -2.557 -1.406 2.335 1.00 0.88 H new ATOM 0 HE2 PHE A 41 -1.793 1.361 5.483 1.00 0.93 H new ATOM 0 HZ PHE A 41 -1.277 -0.750 4.334 1.00 0.96 H new ATOM 190 N SER A 42 -7.885 4.037 2.806 1.00 0.32 N ATOM 191 CA SER A 42 -8.842 4.979 2.254 1.00 0.42 C ATOM 192 C SER A 42 -8.130 6.216 1.735 1.00 0.33 C ATOM 193 O SER A 42 -8.738 7.083 1.105 1.00 0.43 O ATOM 194 CB SER A 42 -9.873 5.361 3.318 1.00 0.62 C ATOM 195 OG SER A 42 -9.246 5.789 4.520 1.00 1.65 O ATOM 0 H SER A 42 -7.450 4.336 3.679 1.00 0.32 H new ATOM 0 HA SER A 42 -9.359 4.506 1.419 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.513 6.157 2.937 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.517 4.506 3.526 1.00 0.62 H new ATOM 0 HG SER A 42 -8.628 6.524 4.323 1.00 1.65 H new ATOM 201 N ASP A 43 -6.834 6.286 2.003 1.00 0.22 N ATOM 202 CA ASP A 43 -6.041 7.450 1.644 1.00 0.20 C ATOM 203 C ASP A 43 -4.901 7.066 0.715 1.00 0.16 C ATOM 204 O ASP A 43 -4.095 6.189 1.034 1.00 0.16 O ATOM 205 CB ASP A 43 -5.487 8.116 2.901 1.00 0.26 C ATOM 206 CG ASP A 43 -6.581 8.671 3.787 1.00 0.88 C ATOM 207 OD1 ASP A 43 -7.183 7.893 4.556 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.851 9.889 3.709 1.00 1.54 O ATOM 0 H ASP A 43 -6.309 5.547 2.470 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.688 8.154 1.120 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.899 7.391 3.464 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.811 8.922 2.615 1.00 0.26 H new ATOM 213 N PRO A 44 -4.826 7.733 -0.450 1.00 0.23 N ATOM 214 CA PRO A 44 -3.817 7.457 -1.481 1.00 0.27 C ATOM 215 C PRO A 44 -2.381 7.651 -0.997 1.00 0.22 C ATOM 216 O PRO A 44 -1.461 7.045 -1.539 1.00 0.26 O ATOM 217 CB PRO A 44 -4.138 8.468 -2.588 1.00 0.38 C ATOM 218 CG PRO A 44 -5.547 8.878 -2.347 1.00 0.52 C ATOM 219 CD PRO A 44 -5.738 8.814 -0.860 1.00 0.33 C ATOM 0 HA PRO A 44 -3.864 6.415 -1.798 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.466 9.325 -2.545 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.022 8.021 -3.575 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.732 9.884 -2.723 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.242 8.213 -2.860 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.484 9.759 -0.380 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.772 8.591 -0.596 1.00 0.33 H new ATOM 227 N ALA A 45 -2.179 8.501 0.008 1.00 0.21 N ATOM 228 CA ALA A 45 -0.836 8.744 0.523 1.00 0.24 C ATOM 229 C ALA A 45 -0.519 7.786 1.657 1.00 0.21 C ATOM 230 O ALA A 45 0.645 7.482 1.929 1.00 0.25 O ATOM 231 CB ALA A 45 -0.674 10.180 0.983 1.00 0.35 C ATOM 0 H ALA A 45 -2.918 9.026 0.476 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.131 8.570 -0.290 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.337 10.329 1.361 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.850 10.853 0.144 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.392 10.392 1.775 1.00 0.35 H new ATOM 237 N ALA A 46 -1.562 7.304 2.311 1.00 0.19 N ATOM 238 CA ALA A 46 -1.409 6.331 3.376 1.00 0.24 C ATOM 239 C ALA A 46 -0.997 4.992 2.792 1.00 0.24 C ATOM 240 O ALA A 46 -0.042 4.361 3.253 1.00 0.29 O ATOM 241 CB ALA A 46 -2.701 6.201 4.165 1.00 0.31 C ATOM 0 H ALA A 46 -2.527 7.573 2.121 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.630 6.669 4.059 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.569 5.467 4.960 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.960 7.166 4.601 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.502 5.876 3.501 1.00 0.31 H new ATOM 247 N CYS A 47 -1.704 4.580 1.748 1.00 0.23 N ATOM 248 CA CYS A 47 -1.344 3.373 1.032 1.00 0.31 C ATOM 249 C CYS A 47 -0.025 3.590 0.310 1.00 0.30 C ATOM 250 O CYS A 47 0.721 2.652 0.079 1.00 0.39 O ATOM 251 CB CYS A 47 -2.442 2.984 0.043 1.00 0.39 C ATOM 252 SG CYS A 47 -2.772 4.212 -1.239 1.00 1.02 S ATOM 0 H CYS A 47 -2.525 5.064 1.383 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.232 2.555 1.744 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -2.165 2.045 -0.435 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -3.363 2.800 0.597 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.936 5.200 -1.119 1.00 1.02 H new ATOM 258 N LYS A 48 0.274 4.847 0.010 1.00 0.27 N ATOM 259 CA LYS A 48 1.491 5.203 -0.700 1.00 0.30 C ATOM 260 C LYS A 48 2.697 4.852 0.147 1.00 0.26 C ATOM 261 O LYS A 48 3.624 4.201 -0.323 1.00 0.31 O ATOM 262 CB LYS A 48 1.495 6.703 -1.015 1.00 0.36 C ATOM 263 CG LYS A 48 2.592 7.138 -1.965 1.00 0.61 C ATOM 264 CD LYS A 48 2.605 8.648 -2.122 1.00 1.43 C ATOM 265 CE LYS A 48 3.444 9.087 -3.307 1.00 1.99 C ATOM 266 NZ LYS A 48 2.821 8.693 -4.599 1.00 2.37 N ATOM 0 H LYS A 48 -0.317 5.642 0.251 1.00 0.27 H new ATOM 0 HA LYS A 48 1.534 4.645 -1.636 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.530 6.975 -1.444 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.597 7.258 -0.082 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.558 6.799 -1.591 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.444 6.668 -2.937 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.584 9.009 -2.247 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.995 9.104 -1.212 1.00 1.43 H new ATOM 0 HE2 LYS A 48 3.573 10.169 -3.280 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.438 8.645 -3.233 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 3.225 9.265 -5.368 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.008 7.686 -4.782 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.794 8.852 -4.552 1.00 2.37 H new ATOM 280 N ALA A 49 2.659 5.260 1.409 1.00 0.24 N ATOM 281 CA ALA A 49 3.760 4.989 2.328 1.00 0.25 C ATOM 282 C ALA A 49 3.950 3.486 2.485 1.00 0.23 C ATOM 283 O ALA A 49 5.075 2.969 2.454 1.00 0.23 O ATOM 284 CB ALA A 49 3.496 5.638 3.679 1.00 0.31 C ATOM 0 H ALA A 49 1.882 5.778 1.820 1.00 0.24 H new ATOM 0 HA ALA A 49 4.675 5.416 1.917 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.326 5.426 4.353 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.398 6.716 3.552 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.575 5.237 4.101 1.00 0.31 H new ATOM 290 N HIS A 50 2.829 2.798 2.627 1.00 0.32 N ATOM 291 CA HIS A 50 2.806 1.353 2.752 1.00 0.39 C ATOM 292 C HIS A 50 3.326 0.671 1.480 1.00 0.37 C ATOM 293 O HIS A 50 4.180 -0.204 1.541 1.00 0.43 O ATOM 294 CB HIS A 50 1.375 0.899 3.063 1.00 0.51 C ATOM 295 CG HIS A 50 1.141 -0.555 2.819 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.581 -1.563 3.644 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.533 -1.160 1.775 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.239 -2.725 3.085 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.597 -2.534 1.940 1.00 0.58 N ATOM 0 H HIS A 50 1.906 3.230 2.659 1.00 0.32 H new ATOM 0 HA HIS A 50 3.468 1.061 3.567 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.150 1.124 4.105 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.679 1.477 2.455 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.080 -1.444 4.526 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.070 -0.652 0.942 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.456 -3.694 3.509 1.00 0.81 H new ATOM 307 N GLU A 51 2.815 1.075 0.334 1.00 0.40 N ATOM 308 CA GLU A 51 3.193 0.462 -0.930 1.00 0.51 C ATOM 309 C GLU A 51 4.659 0.734 -1.254 1.00 0.34 C ATOM 310 O GLU A 51 5.335 -0.088 -1.880 1.00 0.35 O ATOM 311 CB GLU A 51 2.271 0.973 -2.030 1.00 0.80 C ATOM 312 CG GLU A 51 0.843 0.456 -1.899 1.00 1.63 C ATOM 313 CD GLU A 51 0.747 -1.059 -1.987 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.046 -1.603 -3.068 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.390 -1.719 -0.969 1.00 3.27 O ATOM 0 H GLU A 51 2.133 1.829 0.249 1.00 0.40 H new ATOM 0 HA GLU A 51 3.082 -0.620 -0.854 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.260 2.063 -2.010 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.672 0.676 -2.999 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.430 0.786 -0.946 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.229 0.899 -2.683 1.00 1.63 H new ATOM 322 N LYS A 52 5.152 1.877 -0.801 1.00 0.31 N ATOM 323 CA LYS A 52 6.573 2.199 -0.918 1.00 0.39 C ATOM 324 C LYS A 52 7.429 1.236 -0.090 1.00 0.35 C ATOM 325 O LYS A 52 8.622 1.088 -0.340 1.00 0.57 O ATOM 326 CB LYS A 52 6.854 3.645 -0.490 1.00 0.51 C ATOM 327 CG LYS A 52 6.348 4.692 -1.475 1.00 0.81 C ATOM 328 CD LYS A 52 6.590 6.109 -0.969 1.00 1.63 C ATOM 329 CE LYS A 52 8.071 6.467 -0.957 1.00 2.12 C ATOM 330 NZ LYS A 52 8.614 6.652 -2.329 1.00 2.90 N ATOM 0 H LYS A 52 4.592 2.599 -0.348 1.00 0.31 H new ATOM 0 HA LYS A 52 6.842 2.090 -1.969 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.392 3.822 0.481 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.929 3.772 -0.360 1.00 0.51 H new ATOM 0 HG2 LYS A 52 6.847 4.559 -2.435 1.00 0.81 H new ATOM 0 HG3 LYS A 52 5.282 4.544 -1.646 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.051 6.816 -1.600 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.185 6.208 0.038 1.00 1.63 H new ATOM 0 HE2 LYS A 52 8.217 7.382 -0.383 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.629 5.680 -0.450 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 9.583 7.025 -2.271 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.624 5.738 -2.825 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.015 7.323 -2.852 1.00 2.90 H new ATOM 344 N THR A 53 6.831 0.584 0.905 1.00 0.24 N ATOM 345 CA THR A 53 7.565 -0.414 1.674 1.00 0.38 C ATOM 346 C THR A 53 7.438 -1.789 1.026 1.00 0.35 C ATOM 347 O THR A 53 8.247 -2.676 1.288 1.00 0.49 O ATOM 348 CB THR A 53 7.123 -0.485 3.155 1.00 0.52 C ATOM 349 OG1 THR A 53 5.801 -1.019 3.276 1.00 0.58 O ATOM 350 CG2 THR A 53 7.166 0.891 3.789 1.00 0.58 C ATOM 0 H THR A 53 5.862 0.725 1.192 1.00 0.24 H new ATOM 0 HA THR A 53 8.609 -0.099 1.668 1.00 0.38 H new ATOM 0 HB THR A 53 7.818 -1.146 3.673 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.165 -0.424 2.826 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.852 0.822 4.830 1.00 0.58 H new ATOM 0 HG22 THR A 53 8.182 1.282 3.742 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.495 1.560 3.251 1.00 0.58 H new ATOM 358 N HIS A 54 6.413 -1.962 0.186 1.00 0.25 N ATOM 359 CA HIS A 54 6.281 -3.180 -0.619 1.00 0.32 C ATOM 360 C HIS A 54 7.474 -3.330 -1.543 1.00 0.38 C ATOM 361 O HIS A 54 7.996 -4.425 -1.741 1.00 0.55 O ATOM 362 CB HIS A 54 5.022 -3.146 -1.484 1.00 0.41 C ATOM 363 CG HIS A 54 3.799 -3.695 -0.837 1.00 0.52 C ATOM 364 ND1 HIS A 54 2.517 -3.666 -1.264 1.00 0.87 N flip ATOM 365 CD2 HIS A 54 3.784 -4.345 0.372 1.00 1.00 C flip ATOM 366 CE1 HIS A 54 1.703 -4.288 -0.329 1.00 0.81 C flip ATOM 367 NE2 HIS A 54 2.515 -4.678 0.638 1.00 0.87 N flip ATOM 0 H HIS A 54 5.668 -1.280 0.046 1.00 0.25 H new ATOM 0 HA HIS A 54 6.222 -4.017 0.076 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.828 -2.114 -1.776 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.213 -3.706 -2.399 1.00 0.41 H new ATOM 0 HD1 HIS A 54 2.197 -3.251 -2.139 1.00 0.87 H new ATOM 0 HD2 HIS A 54 4.641 -4.551 0.996 1.00 1.00 H new ATOM 0 HE1 HIS A 54 0.633 -4.425 -0.380 1.00 0.81 H new ATOM 375 N SER A 55 7.882 -2.216 -2.120 1.00 0.41 N ATOM 376 CA SER A 55 9.036 -2.183 -2.991 1.00 0.54 C ATOM 377 C SER A 55 10.056 -1.201 -2.433 1.00 0.60 C ATOM 378 O SER A 55 10.032 -0.014 -2.760 1.00 0.69 O ATOM 379 CB SER A 55 8.604 -1.788 -4.401 1.00 0.68 C ATOM 380 OG SER A 55 7.519 -2.598 -4.828 1.00 1.40 O ATOM 0 H SER A 55 7.424 -1.313 -1.998 1.00 0.41 H new ATOM 0 HA SER A 55 9.496 -3.170 -3.042 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.312 -0.738 -4.419 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.442 -1.898 -5.090 1.00 0.68 H new ATOM 0 HG SER A 55 7.250 -2.334 -5.733 1.00 1.40 H new ATOM 386 N PRO A 56 10.946 -1.693 -1.556 1.00 0.63 N ATOM 387 CA PRO A 56 11.914 -0.857 -0.839 1.00 0.77 C ATOM 388 C PRO A 56 12.776 -0.013 -1.765 1.00 0.88 C ATOM 389 O PRO A 56 13.276 -0.494 -2.784 1.00 1.01 O ATOM 390 CB PRO A 56 12.780 -1.870 -0.086 1.00 0.91 C ATOM 391 CG PRO A 56 11.916 -3.072 0.051 1.00 0.90 C ATOM 392 CD PRO A 56 11.081 -3.114 -1.196 1.00 0.64 C ATOM 0 HA PRO A 56 11.411 -0.136 -0.194 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.693 -2.098 -0.637 1.00 0.91 H new ATOM 0 HB3 PRO A 56 13.083 -1.486 0.888 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.516 -3.976 0.151 1.00 0.90 H new ATOM 0 HG3 PRO A 56 11.289 -3.005 0.940 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.566 -3.686 -1.987 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.111 -3.578 -1.016 1.00 0.64 H new