USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=10 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 100:sc= -1.15 USER MOD Set 1.2: A 37 CYS SG : rot -58:sc= 0.639 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -2.73! C(o=-3.8!,f=-12!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -0.519 K(o=-3.8,f=-4.7) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -24:sc= 0.432 USER MOD Single : A 39 LYS NZ :NH3+ 145:sc= -1.7! (180deg=-3.66!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -28:sc= -1.18 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0358) USER MOD Single : A 53 THR OG1 : rot 2:sc= 1.19 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.506 2.305 -1.910 1.00 0.64 N ATOM 38 CA PHE A 32 -7.212 1.710 -2.190 1.00 0.51 C ATOM 39 C PHE A 32 -7.017 0.421 -1.405 1.00 0.49 C ATOM 40 O PHE A 32 -6.746 0.447 -0.206 1.00 0.67 O ATOM 41 CB PHE A 32 -6.089 2.699 -1.869 1.00 0.47 C ATOM 42 CG PHE A 32 -6.100 3.922 -2.745 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.476 3.909 -3.981 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.734 5.083 -2.331 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.488 5.029 -4.792 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.749 6.205 -3.139 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.124 6.179 -4.370 1.00 1.68 C ATOM 0 HA PHE A 32 -7.178 1.468 -3.252 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.173 3.007 -0.827 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.129 2.194 -1.975 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.974 3.013 -4.316 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.221 5.112 -1.368 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.000 5.004 -5.755 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.250 7.102 -2.807 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.133 7.056 -5.001 1.00 1.68 H new ATOM 57 N SER A 33 -7.180 -0.701 -2.085 1.00 0.69 N ATOM 58 CA SER A 33 -6.939 -1.999 -1.480 1.00 0.73 C ATOM 59 C SER A 33 -5.630 -2.583 -1.993 1.00 0.80 C ATOM 60 O SER A 33 -5.475 -2.825 -3.194 1.00 1.06 O ATOM 61 CB SER A 33 -8.097 -2.956 -1.784 1.00 0.83 C ATOM 62 OG SER A 33 -9.332 -2.427 -1.332 1.00 1.39 O ATOM 0 H SER A 33 -7.479 -0.739 -3.059 1.00 0.69 H new ATOM 0 HA SER A 33 -6.869 -1.869 -0.400 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.148 -3.140 -2.857 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.913 -3.917 -1.305 1.00 0.83 H new ATOM 0 HG SER A 33 -10.053 -3.057 -1.540 1.00 1.39 H new ATOM 68 N CYS A 34 -4.679 -2.783 -1.093 1.00 0.68 N ATOM 69 CA CYS A 34 -3.418 -3.400 -1.456 1.00 0.74 C ATOM 70 C CYS A 34 -3.614 -4.904 -1.609 1.00 0.63 C ATOM 71 O CYS A 34 -3.502 -5.656 -0.639 1.00 0.67 O ATOM 72 CB CYS A 34 -2.357 -3.118 -0.394 1.00 0.78 C ATOM 73 SG CYS A 34 -0.704 -3.684 -0.848 1.00 0.93 S ATOM 0 H CYS A 34 -4.759 -2.527 -0.109 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.078 -2.979 -2.402 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.324 -2.045 -0.203 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.652 -3.599 0.538 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.005 -2.678 -1.283 1.00 0.93 H new ATOM 78 N ARG A 35 -3.897 -5.336 -2.831 1.00 0.74 N ATOM 79 CA ARG A 35 -4.196 -6.740 -3.105 1.00 0.80 C ATOM 80 C ARG A 35 -2.996 -7.626 -2.783 1.00 0.65 C ATOM 81 O ARG A 35 -3.138 -8.826 -2.563 1.00 0.74 O ATOM 82 CB ARG A 35 -4.601 -6.918 -4.567 1.00 1.19 C ATOM 83 CG ARG A 35 -3.498 -6.557 -5.548 1.00 1.95 C ATOM 84 CD ARG A 35 -3.972 -6.662 -6.985 1.00 2.45 C ATOM 85 NE ARG A 35 -5.047 -5.717 -7.276 1.00 3.17 N ATOM 86 CZ ARG A 35 -5.505 -5.468 -8.501 1.00 3.95 C ATOM 87 NH1 ARG A 35 -4.930 -6.036 -9.555 1.00 4.08 N ATOM 88 NH2 ARG A 35 -6.520 -4.631 -8.672 1.00 4.92 N ATOM 0 H ARG A 35 -3.926 -4.733 -3.653 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.026 -7.041 -2.466 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.897 -7.954 -4.730 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -5.475 -6.300 -4.772 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -3.153 -5.542 -5.351 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -2.645 -7.218 -5.397 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -3.134 -6.477 -7.658 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -4.319 -7.677 -7.179 1.00 2.45 H new ATOM 0 HE ARG A 35 -5.472 -5.218 -6.494 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -4.137 -6.664 -9.426 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -5.282 -5.844 -10.493 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -6.949 -4.178 -7.865 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -6.871 -4.440 -9.610 1.00 4.92 H new ATOM 102 N GLU A 36 -1.821 -7.012 -2.735 1.00 0.65 N ATOM 103 CA GLU A 36 -0.588 -7.700 -2.471 1.00 0.71 C ATOM 104 C GLU A 36 -0.583 -8.324 -1.074 1.00 0.60 C ATOM 105 O GLU A 36 -0.026 -9.404 -0.870 1.00 0.70 O ATOM 106 CB GLU A 36 0.535 -6.685 -2.616 1.00 0.98 C ATOM 107 CG GLU A 36 1.877 -7.185 -2.167 1.00 0.90 C ATOM 108 CD GLU A 36 2.491 -8.180 -3.129 1.00 1.75 C ATOM 109 OE1 GLU A 36 1.903 -9.263 -3.332 1.00 2.64 O ATOM 110 OE2 GLU A 36 3.573 -7.887 -3.680 1.00 2.03 O ATOM 0 H GLU A 36 -1.708 -6.009 -2.882 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.458 -8.521 -3.176 1.00 0.71 H new ATOM 0 HB2 GLU A 36 0.603 -6.382 -3.661 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.281 -5.794 -2.042 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.553 -6.338 -2.049 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.775 -7.651 -1.187 1.00 0.90 H new ATOM 117 N CYS A 37 -1.211 -7.654 -0.115 1.00 0.52 N ATOM 118 CA CYS A 37 -1.191 -8.130 1.263 1.00 0.55 C ATOM 119 C CYS A 37 -2.584 -8.085 1.901 1.00 0.43 C ATOM 120 O CYS A 37 -2.734 -8.306 3.106 1.00 0.52 O ATOM 121 CB CYS A 37 -0.215 -7.294 2.080 1.00 0.69 C ATOM 122 SG CYS A 37 -0.752 -5.591 2.316 1.00 0.89 S ATOM 0 H CYS A 37 -1.734 -6.791 -0.263 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.867 -9.171 1.254 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.076 -7.761 3.055 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.756 -7.295 1.584 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.920 -5.025 1.158 1.00 0.89 H new ATOM 127 N SER A 38 -3.580 -7.749 1.087 1.00 0.37 N ATOM 128 CA SER A 38 -4.994 -7.766 1.484 1.00 0.40 C ATOM 129 C SER A 38 -5.353 -6.584 2.401 1.00 0.32 C ATOM 130 O SER A 38 -6.501 -6.438 2.822 1.00 0.45 O ATOM 131 CB SER A 38 -5.345 -9.106 2.150 1.00 0.59 C ATOM 132 OG SER A 38 -6.734 -9.209 2.427 1.00 1.35 O ATOM 0 H SER A 38 -3.432 -7.453 0.122 1.00 0.37 H new ATOM 0 HA SER A 38 -5.591 -7.656 0.579 1.00 0.40 H new ATOM 0 HB2 SER A 38 -5.042 -9.926 1.499 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.781 -9.210 3.077 1.00 0.59 H new ATOM 0 HG SER A 38 -7.120 -8.311 2.504 1.00 1.35 H new ATOM 138 N LYS A 39 -4.384 -5.725 2.689 1.00 0.24 N ATOM 139 CA LYS A 39 -4.623 -4.575 3.556 1.00 0.30 C ATOM 140 C LYS A 39 -5.063 -3.363 2.734 1.00 0.34 C ATOM 141 O LYS A 39 -4.399 -2.988 1.772 1.00 0.62 O ATOM 142 CB LYS A 39 -3.363 -4.246 4.365 1.00 0.43 C ATOM 143 CG LYS A 39 -3.554 -3.106 5.355 1.00 1.14 C ATOM 144 CD LYS A 39 -2.315 -2.870 6.213 1.00 1.45 C ATOM 145 CE LYS A 39 -2.166 -3.904 7.328 1.00 2.19 C ATOM 146 NZ LYS A 39 -1.814 -5.261 6.823 1.00 2.95 N ATOM 0 H LYS A 39 -3.429 -5.800 2.338 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.425 -4.827 4.250 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.046 -5.137 4.907 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.557 -3.988 3.678 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -3.796 -2.193 4.812 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -4.404 -3.327 6.001 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -1.429 -2.895 5.579 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -2.366 -1.873 6.651 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.396 -3.571 8.024 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -3.099 -3.962 7.889 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -1.181 -5.731 7.502 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -2.681 -5.825 6.710 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -1.334 -5.176 5.904 1.00 2.95 H new ATOM 160 N ALA A 40 -6.180 -2.758 3.114 1.00 0.27 N ATOM 161 CA ALA A 40 -6.711 -1.613 2.385 1.00 0.30 C ATOM 162 C ALA A 40 -6.584 -0.330 3.198 1.00 0.27 C ATOM 163 O ALA A 40 -6.419 -0.369 4.419 1.00 0.46 O ATOM 164 CB ALA A 40 -8.165 -1.855 2.012 1.00 0.44 C ATOM 0 H ALA A 40 -6.736 -3.040 3.922 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.124 -1.494 1.475 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.550 -0.992 1.468 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.236 -2.742 1.383 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.753 -2.004 2.918 1.00 0.44 H new ATOM 170 N PHE A 41 -6.649 0.802 2.509 1.00 0.21 N ATOM 171 CA PHE A 41 -6.606 2.111 3.150 1.00 0.22 C ATOM 172 C PHE A 41 -7.555 3.079 2.460 1.00 0.26 C ATOM 173 O PHE A 41 -7.876 2.923 1.280 1.00 0.40 O ATOM 174 CB PHE A 41 -5.188 2.691 3.120 1.00 0.31 C ATOM 175 CG PHE A 41 -4.253 2.075 4.122 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.252 2.501 5.441 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.374 1.075 3.745 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.391 1.938 6.364 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.514 0.509 4.665 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.521 0.941 5.974 1.00 0.96 C ATOM 0 H PHE A 41 -6.733 0.839 1.493 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.915 1.978 4.187 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.773 2.557 2.121 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.242 3.764 3.301 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.931 3.281 5.751 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.361 0.734 2.720 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.399 2.278 7.389 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.835 -0.273 4.359 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.847 0.500 6.693 1.00 0.96 H new ATOM 190 N SER A 42 -8.003 4.075 3.208 1.00 0.32 N ATOM 191 CA SER A 42 -8.853 5.120 2.663 1.00 0.42 C ATOM 192 C SER A 42 -8.000 6.338 2.303 1.00 0.33 C ATOM 193 O SER A 42 -8.456 7.258 1.628 1.00 0.43 O ATOM 194 CB SER A 42 -9.936 5.498 3.680 1.00 0.62 C ATOM 195 OG SER A 42 -10.948 6.304 3.094 1.00 1.65 O ATOM 0 H SER A 42 -7.790 4.181 4.200 1.00 0.32 H new ATOM 0 HA SER A 42 -9.343 4.756 1.760 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.383 4.592 4.089 1.00 0.62 H new ATOM 0 HB3 SER A 42 -9.482 6.033 4.514 1.00 0.62 H new ATOM 0 HG SER A 42 -11.622 6.525 3.770 1.00 1.65 H new ATOM 201 N ASP A 43 -6.752 6.326 2.756 1.00 0.22 N ATOM 202 CA ASP A 43 -5.828 7.422 2.488 1.00 0.20 C ATOM 203 C ASP A 43 -4.934 7.085 1.305 1.00 0.16 C ATOM 204 O ASP A 43 -4.174 6.112 1.342 1.00 0.16 O ATOM 205 CB ASP A 43 -4.957 7.726 3.711 1.00 0.26 C ATOM 206 CG ASP A 43 -5.714 8.391 4.840 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.323 7.667 5.659 1.00 1.28 O ATOM 208 OD2 ASP A 43 -5.728 9.636 4.900 1.00 1.54 O ATOM 0 H ASP A 43 -6.356 5.568 3.312 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.424 8.305 2.255 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.519 6.797 4.075 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.132 8.370 3.408 1.00 0.26 H new ATOM 213 N PRO A 44 -5.016 7.891 0.237 1.00 0.23 N ATOM 214 CA PRO A 44 -4.236 7.683 -0.986 1.00 0.27 C ATOM 215 C PRO A 44 -2.730 7.733 -0.751 1.00 0.22 C ATOM 216 O PRO A 44 -1.969 7.077 -1.458 1.00 0.26 O ATOM 217 CB PRO A 44 -4.669 8.838 -1.898 1.00 0.38 C ATOM 218 CG PRO A 44 -5.975 9.297 -1.349 1.00 0.52 C ATOM 219 CD PRO A 44 -5.897 9.069 0.130 1.00 0.33 C ATOM 0 HA PRO A 44 -4.420 6.694 -1.406 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.934 9.643 -1.891 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.770 8.507 -2.932 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -6.146 10.350 -1.574 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.802 8.739 -1.788 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.482 9.932 0.650 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.880 8.879 0.562 1.00 0.33 H new ATOM 227 N ALA A 45 -2.299 8.495 0.245 1.00 0.21 N ATOM 228 CA ALA A 45 -0.877 8.609 0.531 1.00 0.24 C ATOM 229 C ALA A 45 -0.451 7.528 1.504 1.00 0.21 C ATOM 230 O ALA A 45 0.717 7.152 1.564 1.00 0.25 O ATOM 231 CB ALA A 45 -0.535 9.981 1.073 1.00 0.35 C ATOM 0 H ALA A 45 -2.905 9.037 0.861 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.330 8.476 -0.403 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.534 10.035 1.277 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.803 10.740 0.338 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.090 10.157 1.995 1.00 0.35 H new ATOM 237 N ALA A 46 -1.412 7.015 2.253 1.00 0.19 N ATOM 238 CA ALA A 46 -1.146 5.928 3.175 1.00 0.24 C ATOM 239 C ALA A 46 -0.890 4.648 2.402 1.00 0.24 C ATOM 240 O ALA A 46 0.013 3.886 2.733 1.00 0.29 O ATOM 241 CB ALA A 46 -2.302 5.756 4.139 1.00 0.31 C ATOM 0 H ALA A 46 -2.381 7.334 2.240 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.256 6.166 3.758 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.086 4.936 4.824 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.442 6.676 4.707 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.211 5.532 3.581 1.00 0.31 H new ATOM 247 N CYS A 47 -1.678 4.433 1.355 1.00 0.23 N ATOM 248 CA CYS A 47 -1.477 3.299 0.466 1.00 0.31 C ATOM 249 C CYS A 47 -0.274 3.558 -0.433 1.00 0.30 C ATOM 250 O CYS A 47 0.357 2.631 -0.940 1.00 0.39 O ATOM 251 CB CYS A 47 -2.729 3.061 -0.380 1.00 0.39 C ATOM 252 SG CYS A 47 -2.646 1.585 -1.418 1.00 1.02 S ATOM 0 H CYS A 47 -2.464 5.032 1.102 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.289 2.407 1.064 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.592 2.979 0.281 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.896 3.931 -1.016 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.407 1.338 -1.723 1.00 1.02 H new ATOM 258 N LYS A 48 0.044 4.833 -0.604 1.00 0.27 N ATOM 259 CA LYS A 48 1.182 5.244 -1.410 1.00 0.30 C ATOM 260 C LYS A 48 2.479 4.905 -0.680 1.00 0.26 C ATOM 261 O LYS A 48 3.395 4.314 -1.251 1.00 0.31 O ATOM 262 CB LYS A 48 1.095 6.745 -1.687 1.00 0.36 C ATOM 263 CG LYS A 48 2.014 7.236 -2.788 1.00 0.61 C ATOM 264 CD LYS A 48 1.743 8.695 -3.091 1.00 1.43 C ATOM 265 CE LYS A 48 2.523 9.173 -4.301 1.00 1.99 C ATOM 266 NZ LYS A 48 2.134 10.553 -4.698 1.00 2.37 N ATOM 0 H LYS A 48 -0.476 5.607 -0.190 1.00 0.27 H new ATOM 0 HA LYS A 48 1.171 4.711 -2.361 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.067 6.994 -1.951 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.328 7.285 -0.769 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.054 7.108 -2.487 1.00 0.61 H new ATOM 0 HG3 LYS A 48 1.867 6.638 -3.687 1.00 0.61 H new ATOM 0 HD2 LYS A 48 0.677 8.838 -3.266 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.008 9.301 -2.225 1.00 1.43 H new ATOM 0 HE2 LYS A 48 3.590 9.145 -4.080 1.00 1.99 H new ATOM 0 HE3 LYS A 48 2.353 8.493 -5.136 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 2.688 10.845 -5.528 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 1.121 10.574 -4.933 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 2.320 11.206 -3.911 1.00 2.37 H new ATOM 280 N ALA A 49 2.533 5.260 0.599 1.00 0.24 N ATOM 281 CA ALA A 49 3.683 4.932 1.435 1.00 0.25 C ATOM 282 C ALA A 49 3.690 3.441 1.743 1.00 0.23 C ATOM 283 O ALA A 49 4.731 2.846 2.017 1.00 0.23 O ATOM 284 CB ALA A 49 3.654 5.743 2.722 1.00 0.31 C ATOM 0 H ALA A 49 1.795 5.774 1.080 1.00 0.24 H new ATOM 0 HA ALA A 49 4.596 5.184 0.895 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.519 5.486 3.334 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.682 6.806 2.483 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.741 5.519 3.273 1.00 0.31 H new ATOM 290 N HIS A 50 2.507 2.852 1.680 1.00 0.32 N ATOM 291 CA HIS A 50 2.321 1.420 1.865 1.00 0.39 C ATOM 292 C HIS A 50 3.034 0.646 0.755 1.00 0.37 C ATOM 293 O HIS A 50 3.604 -0.420 0.991 1.00 0.43 O ATOM 294 CB HIS A 50 0.817 1.134 1.875 1.00 0.51 C ATOM 295 CG HIS A 50 0.421 -0.272 2.138 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.030 -0.726 3.370 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.267 -1.307 1.283 1.00 0.44 C ATOM 298 CE1 HIS A 50 -0.359 -1.987 3.235 1.00 0.81 C ATOM 299 NE2 HIS A 50 -0.233 -2.398 1.982 1.00 0.58 N ATOM 0 H HIS A 50 1.640 3.358 1.497 1.00 0.32 H new ATOM 0 HA HIS A 50 2.755 1.095 2.811 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.352 1.768 2.630 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.405 1.432 0.911 1.00 0.51 H new ATOM 0 HD2 HIS A 50 0.496 -1.289 0.228 1.00 0.44 H new ATOM 0 HE1 HIS A 50 -0.731 -2.600 4.043 1.00 0.81 H new ATOM 0 HE2 HIS A 50 -0.456 -3.321 1.609 1.00 0.58 H new ATOM 307 N GLU A 51 3.015 1.198 -0.449 1.00 0.40 N ATOM 308 CA GLU A 51 3.744 0.638 -1.557 1.00 0.51 C ATOM 309 C GLU A 51 5.245 0.782 -1.317 1.00 0.34 C ATOM 310 O GLU A 51 6.026 -0.132 -1.598 1.00 0.35 O ATOM 311 CB GLU A 51 3.315 1.344 -2.839 1.00 0.80 C ATOM 312 CG GLU A 51 4.097 0.906 -4.046 1.00 1.63 C ATOM 313 CD GLU A 51 3.422 1.283 -5.346 1.00 2.52 C ATOM 314 OE1 GLU A 51 3.560 2.447 -5.781 1.00 2.84 O ATOM 315 OE2 GLU A 51 2.739 0.416 -5.938 1.00 3.27 O ATOM 0 H GLU A 51 2.493 2.044 -0.676 1.00 0.40 H new ATOM 0 HA GLU A 51 3.524 -0.425 -1.654 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.255 1.156 -3.013 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.431 2.420 -2.710 1.00 0.80 H new ATOM 0 HG2 GLU A 51 5.090 1.355 -4.013 1.00 1.63 H new ATOM 0 HG3 GLU A 51 4.234 -0.175 -4.013 1.00 1.63 H new ATOM 322 N LYS A 52 5.634 1.921 -0.752 1.00 0.31 N ATOM 323 CA LYS A 52 7.031 2.180 -0.407 1.00 0.39 C ATOM 324 C LYS A 52 7.544 1.187 0.634 1.00 0.35 C ATOM 325 O LYS A 52 8.743 0.946 0.727 1.00 0.57 O ATOM 326 CB LYS A 52 7.199 3.606 0.126 1.00 0.51 C ATOM 327 CG LYS A 52 7.323 4.671 -0.950 1.00 0.81 C ATOM 328 CD LYS A 52 7.470 6.051 -0.330 1.00 1.63 C ATOM 329 CE LYS A 52 7.911 7.095 -1.346 1.00 2.12 C ATOM 330 NZ LYS A 52 6.992 7.178 -2.511 1.00 2.90 N ATOM 0 H LYS A 52 4.998 2.685 -0.522 1.00 0.31 H new ATOM 0 HA LYS A 52 7.617 2.061 -1.319 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.346 3.846 0.760 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.086 3.642 0.758 1.00 0.51 H new ATOM 0 HG2 LYS A 52 8.185 4.457 -1.581 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.443 4.648 -1.593 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.519 6.353 0.109 1.00 1.63 H new ATOM 0 HD3 LYS A 52 8.196 6.007 0.482 1.00 1.63 H new ATOM 0 HE2 LYS A 52 7.966 8.069 -0.861 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.915 6.856 -1.696 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 7.267 7.980 -3.113 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 7.048 6.297 -3.061 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 6.017 7.315 -2.175 1.00 2.90 H new ATOM 344 N THR A 53 6.643 0.621 1.424 1.00 0.24 N ATOM 345 CA THR A 53 7.045 -0.337 2.445 1.00 0.38 C ATOM 346 C THR A 53 7.093 -1.764 1.899 1.00 0.35 C ATOM 347 O THR A 53 7.653 -2.659 2.534 1.00 0.49 O ATOM 348 CB THR A 53 6.138 -0.278 3.694 1.00 0.52 C ATOM 349 OG1 THR A 53 4.767 -0.509 3.345 1.00 0.58 O ATOM 350 CG2 THR A 53 6.267 1.070 4.386 1.00 0.58 C ATOM 0 H THR A 53 5.641 0.805 1.380 1.00 0.24 H new ATOM 0 HA THR A 53 8.052 -0.049 2.747 1.00 0.38 H new ATOM 0 HB THR A 53 6.463 -1.063 4.376 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.699 -0.682 2.383 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.621 1.092 5.263 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.301 1.224 4.694 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.972 1.862 3.698 1.00 0.58 H new ATOM 358 N HIS A 54 6.498 -1.989 0.731 1.00 0.25 N ATOM 359 CA HIS A 54 6.641 -3.281 0.059 1.00 0.32 C ATOM 360 C HIS A 54 7.936 -3.307 -0.731 1.00 0.38 C ATOM 361 O HIS A 54 8.631 -4.322 -0.779 1.00 0.55 O ATOM 362 CB HIS A 54 5.467 -3.585 -0.875 1.00 0.41 C ATOM 363 CG HIS A 54 4.293 -4.230 -0.200 1.00 0.52 C ATOM 364 ND1 HIS A 54 4.381 -5.013 0.929 1.00 0.87 N ATOM 365 CD2 HIS A 54 2.978 -4.179 -0.515 1.00 1.00 C ATOM 366 CE1 HIS A 54 3.138 -5.401 1.258 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.246 -4.916 0.411 1.00 0.87 N ATOM 0 H HIS A 54 5.922 -1.309 0.236 1.00 0.25 H new ATOM 0 HA HIS A 54 6.654 -4.049 0.832 1.00 0.32 H new ATOM 0 HB2 HIS A 54 5.138 -2.656 -1.341 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.814 -4.238 -1.676 1.00 0.41 H new ATOM 0 HD2 HIS A 54 2.560 -3.647 -1.357 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.898 -6.028 2.104 1.00 0.81 H new ATOM 0 HE2 HIS A 54 1.235 -5.053 0.432 1.00 0.87 H new ATOM 375 N SER A 55 8.242 -2.186 -1.361 1.00 0.41 N ATOM 376 CA SER A 55 9.508 -2.015 -2.046 1.00 0.54 C ATOM 377 C SER A 55 10.262 -0.863 -1.386 1.00 0.60 C ATOM 378 O SER A 55 10.220 0.271 -1.864 1.00 0.69 O ATOM 379 CB SER A 55 9.279 -1.741 -3.537 1.00 0.68 C ATOM 380 OG SER A 55 10.461 -1.964 -4.291 1.00 1.40 O ATOM 0 H SER A 55 7.624 -1.376 -1.411 1.00 0.41 H new ATOM 0 HA SER A 55 10.100 -2.927 -1.970 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.481 -2.384 -3.909 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.947 -0.712 -3.673 1.00 0.68 H new ATOM 0 HG SER A 55 10.284 -1.783 -5.238 1.00 1.40 H new ATOM 386 N PRO A 56 10.950 -1.150 -0.266 1.00 0.63 N ATOM 387 CA PRO A 56 11.547 -0.122 0.600 1.00 0.77 C ATOM 388 C PRO A 56 12.627 0.700 -0.091 1.00 0.88 C ATOM 389 O PRO A 56 13.596 0.157 -0.623 1.00 1.01 O ATOM 390 CB PRO A 56 12.149 -0.925 1.761 1.00 0.91 C ATOM 391 CG PRO A 56 11.499 -2.264 1.691 1.00 0.90 C ATOM 392 CD PRO A 56 11.214 -2.504 0.241 1.00 0.64 C ATOM 0 HA PRO A 56 10.801 0.611 0.907 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.231 -1.008 1.663 1.00 0.91 H new ATOM 0 HB3 PRO A 56 11.952 -0.441 2.718 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.153 -3.037 2.094 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.581 -2.284 2.278 1.00 0.90 H new ATOM 0 HD2 PRO A 56 12.060 -2.968 -0.266 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.357 -3.163 0.101 1.00 0.64 H new