USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=11 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 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 SER OG : rot 39:sc= 0.312 USER MOD Set 2.1: A 34 CYS SG : rot 171:sc= 0.361 USER MOD Set 2.2: A 37 CYS SG : rot -167:sc= -1.02! USER MOD Set 2.3: A 50 HIS : no HE2:sc= -1.23 K(o=-3.5,f=-24!) USER MOD Set 2.4: A 54 HIS : no HD1:sc= -1.6 K(o=-3.5,f=-12!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -46:sc= 0.851 USER MOD Single : A 39 LYS NZ :NH3+ -134:sc= 0.266 (180deg=-0.288) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -160:sc= -0.247 USER MOD Single : A 48 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0848) USER MOD Single : A 53 THR OG1 : rot -39:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.444 1.946 -1.998 1.00 0.64 N ATOM 38 CA PHE A 32 -7.088 1.465 -2.229 1.00 0.51 C ATOM 39 C PHE A 32 -6.895 0.087 -1.610 1.00 0.49 C ATOM 40 O PHE A 32 -6.385 -0.046 -0.500 1.00 0.67 O ATOM 41 CB PHE A 32 -6.062 2.460 -1.673 1.00 0.47 C ATOM 42 CG PHE A 32 -6.136 3.814 -2.327 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.467 4.061 -3.514 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.883 4.834 -1.760 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.541 5.297 -4.124 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.958 6.074 -2.364 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.287 6.305 -3.549 1.00 1.68 C ATOM 0 HA PHE A 32 -6.932 1.379 -3.304 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.219 2.573 -0.600 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.060 2.053 -1.808 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.880 3.277 -3.968 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.413 4.658 -0.835 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.015 5.475 -5.051 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.541 6.862 -1.910 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.346 7.273 -4.025 1.00 1.68 H new ATOM 57 N SER A 33 -7.317 -0.932 -2.336 1.00 0.69 N ATOM 58 CA SER A 33 -7.240 -2.297 -1.854 1.00 0.73 C ATOM 59 C SER A 33 -5.999 -2.996 -2.403 1.00 0.80 C ATOM 60 O SER A 33 -5.966 -3.419 -3.559 1.00 1.06 O ATOM 61 CB SER A 33 -8.498 -3.060 -2.262 1.00 0.83 C ATOM 62 OG SER A 33 -9.670 -2.365 -1.858 1.00 1.39 O ATOM 0 H SER A 33 -7.719 -0.838 -3.269 1.00 0.69 H new ATOM 0 HA SER A 33 -7.167 -2.279 -0.767 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.508 -3.199 -3.343 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.487 -4.053 -1.813 1.00 0.83 H new ATOM 0 HG SER A 33 -10.462 -2.873 -2.132 1.00 1.39 H new ATOM 68 N CYS A 34 -4.982 -3.104 -1.568 1.00 0.68 N ATOM 69 CA CYS A 34 -3.752 -3.786 -1.930 1.00 0.74 C ATOM 70 C CYS A 34 -3.899 -5.275 -1.644 1.00 0.63 C ATOM 71 O CYS A 34 -3.756 -5.714 -0.498 1.00 0.67 O ATOM 72 CB CYS A 34 -2.601 -3.206 -1.120 1.00 0.78 C ATOM 73 SG CYS A 34 -0.987 -3.983 -1.369 1.00 0.93 S ATOM 0 H CYS A 34 -4.985 -2.723 -0.622 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.547 -3.647 -2.991 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.513 -2.146 -1.359 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.856 -3.275 -0.062 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.071 -3.281 -0.772 1.00 0.93 H new ATOM 78 N ARG A 35 -4.181 -6.048 -2.684 1.00 0.74 N ATOM 79 CA ARG A 35 -4.467 -7.471 -2.528 1.00 0.80 C ATOM 80 C ARG A 35 -3.246 -8.244 -2.036 1.00 0.65 C ATOM 81 O ARG A 35 -3.375 -9.329 -1.471 1.00 0.74 O ATOM 82 CB ARG A 35 -4.998 -8.060 -3.850 1.00 1.19 C ATOM 83 CG ARG A 35 -4.098 -7.856 -5.071 1.00 1.95 C ATOM 84 CD ARG A 35 -2.939 -8.843 -5.108 1.00 2.45 C ATOM 85 NE ARG A 35 -3.398 -10.226 -5.016 1.00 3.17 N ATOM 86 CZ ARG A 35 -2.595 -11.277 -4.860 1.00 3.95 C ATOM 87 NH1 ARG A 35 -1.273 -11.116 -4.809 1.00 4.08 N ATOM 88 NH2 ARG A 35 -3.121 -12.490 -4.752 1.00 4.92 N ATOM 0 H ARG A 35 -4.218 -5.714 -3.647 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.240 -7.573 -1.766 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -5.158 -9.129 -3.713 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -5.971 -7.617 -4.060 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -4.692 -7.963 -5.979 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -3.706 -6.839 -5.064 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -2.377 -8.708 -6.032 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -2.256 -8.632 -4.285 1.00 2.45 H new ATOM 0 HE ARG A 35 -4.401 -10.399 -5.075 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -0.869 -10.183 -4.890 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -0.665 -11.926 -4.689 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -4.133 -12.612 -4.789 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -2.513 -13.301 -4.632 1.00 4.92 H new ATOM 102 N GLU A 36 -2.063 -7.676 -2.234 1.00 0.65 N ATOM 103 CA GLU A 36 -0.838 -8.333 -1.900 1.00 0.71 C ATOM 104 C GLU A 36 -0.682 -8.516 -0.390 1.00 0.60 C ATOM 105 O GLU A 36 -0.370 -9.608 0.079 1.00 0.70 O ATOM 106 CB GLU A 36 0.289 -7.498 -2.471 1.00 0.98 C ATOM 107 CG GLU A 36 1.562 -8.262 -2.611 1.00 0.90 C ATOM 108 CD GLU A 36 1.365 -9.572 -3.351 1.00 1.75 C ATOM 109 OE1 GLU A 36 1.112 -9.535 -4.573 1.00 2.03 O ATOM 110 OE2 GLU A 36 1.424 -10.637 -2.707 1.00 2.64 O ATOM 0 H GLU A 36 -1.942 -6.745 -2.632 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.826 -9.337 -2.325 1.00 0.71 H new ATOM 0 HB2 GLU A 36 -0.008 -7.114 -3.447 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.458 -6.635 -1.827 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.293 -7.653 -3.142 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.974 -8.463 -1.622 1.00 0.90 H new ATOM 117 N CYS A 37 -0.929 -7.461 0.373 1.00 0.52 N ATOM 118 CA CYS A 37 -0.777 -7.532 1.823 1.00 0.55 C ATOM 119 C CYS A 37 -2.142 -7.605 2.496 1.00 0.43 C ATOM 120 O CYS A 37 -2.241 -7.677 3.720 1.00 0.52 O ATOM 121 CB CYS A 37 -0.001 -6.324 2.337 1.00 0.69 C ATOM 122 SG CYS A 37 -0.879 -4.764 2.133 1.00 0.89 S ATOM 0 H CYS A 37 -1.232 -6.554 0.019 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.218 -8.435 2.067 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.224 -6.470 3.394 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.953 -6.266 1.813 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.059 -3.775 2.332 1.00 0.89 H new ATOM 127 N SER A 38 -3.186 -7.555 1.669 1.00 0.37 N ATOM 128 CA SER A 38 -4.571 -7.682 2.120 1.00 0.40 C ATOM 129 C SER A 38 -5.021 -6.442 2.902 1.00 0.32 C ATOM 130 O SER A 38 -6.002 -6.485 3.647 1.00 0.45 O ATOM 131 CB SER A 38 -4.747 -8.958 2.960 1.00 0.59 C ATOM 132 OG SER A 38 -6.102 -9.157 3.330 1.00 1.35 O ATOM 0 H SER A 38 -3.094 -7.424 0.662 1.00 0.37 H new ATOM 0 HA SER A 38 -5.207 -7.759 1.238 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.394 -9.819 2.393 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.130 -8.892 3.856 1.00 0.59 H new ATOM 0 HG SER A 38 -6.476 -8.316 3.668 1.00 1.35 H new ATOM 138 N LYS A 39 -4.308 -5.334 2.730 1.00 0.24 N ATOM 139 CA LYS A 39 -4.678 -4.089 3.387 1.00 0.30 C ATOM 140 C LYS A 39 -5.383 -3.162 2.407 1.00 0.34 C ATOM 141 O LYS A 39 -4.937 -2.990 1.270 1.00 0.62 O ATOM 142 CB LYS A 39 -3.449 -3.388 3.969 1.00 0.43 C ATOM 143 CG LYS A 39 -2.670 -4.231 4.966 1.00 1.14 C ATOM 144 CD LYS A 39 -3.528 -4.659 6.146 1.00 1.45 C ATOM 145 CE LYS A 39 -2.722 -5.474 7.144 1.00 2.19 C ATOM 146 NZ LYS A 39 -2.124 -6.686 6.522 1.00 2.95 N ATOM 0 H LYS A 39 -3.475 -5.274 2.144 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.357 -4.331 4.204 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.785 -3.104 3.153 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.766 -2.467 4.458 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.278 -5.115 4.464 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -1.813 -3.664 5.328 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -3.939 -3.778 6.639 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.373 -5.248 5.790 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.930 -4.853 7.563 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -3.365 -5.772 7.972 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -2.283 -7.508 7.139 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -2.568 -6.857 5.597 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -1.102 -6.542 6.394 1.00 2.95 H new ATOM 160 N ALA A 40 -6.476 -2.570 2.848 1.00 0.27 N ATOM 161 CA ALA A 40 -7.205 -1.617 2.029 1.00 0.30 C ATOM 162 C ALA A 40 -7.269 -0.265 2.723 1.00 0.27 C ATOM 163 O ALA A 40 -7.873 -0.130 3.788 1.00 0.46 O ATOM 164 CB ALA A 40 -8.601 -2.130 1.718 1.00 0.44 C ATOM 0 H ALA A 40 -6.880 -2.732 3.770 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.674 -1.496 1.085 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -9.128 -1.400 1.104 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.530 -3.074 1.179 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.148 -2.284 2.648 1.00 0.44 H new ATOM 170 N PHE A 41 -6.652 0.734 2.117 1.00 0.21 N ATOM 171 CA PHE A 41 -6.552 2.048 2.732 1.00 0.22 C ATOM 172 C PHE A 41 -7.524 3.027 2.089 1.00 0.26 C ATOM 173 O PHE A 41 -7.869 2.902 0.910 1.00 0.40 O ATOM 174 CB PHE A 41 -5.122 2.591 2.627 1.00 0.31 C ATOM 175 CG PHE A 41 -4.109 1.779 3.386 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.199 1.651 4.763 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.068 1.148 2.727 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.272 0.906 5.467 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.140 0.401 3.426 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.241 0.280 4.797 1.00 0.96 C ATOM 0 H PHE A 41 -6.212 0.662 1.200 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.812 1.940 3.785 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.833 2.627 1.577 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.104 3.616 2.997 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -5.004 2.140 5.293 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -2.980 1.241 1.655 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.354 0.814 6.540 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.335 -0.089 2.899 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.515 -0.303 5.344 1.00 0.96 H new ATOM 190 N SER A 42 -7.978 3.985 2.880 1.00 0.32 N ATOM 191 CA SER A 42 -8.855 5.030 2.394 1.00 0.42 C ATOM 192 C SER A 42 -8.047 6.295 2.122 1.00 0.33 C ATOM 193 O SER A 42 -8.549 7.262 1.553 1.00 0.43 O ATOM 194 CB SER A 42 -9.955 5.308 3.418 1.00 0.62 C ATOM 195 OG SER A 42 -10.638 4.112 3.766 1.00 1.65 O ATOM 0 H SER A 42 -7.749 4.058 3.871 1.00 0.32 H new ATOM 0 HA SER A 42 -9.322 4.705 1.464 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.521 5.757 4.311 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.663 6.030 3.011 1.00 0.62 H new ATOM 0 HG SER A 42 -11.336 4.313 4.424 1.00 1.65 H new ATOM 201 N ASP A 43 -6.789 6.277 2.547 1.00 0.22 N ATOM 202 CA ASP A 43 -5.879 7.378 2.275 1.00 0.20 C ATOM 203 C ASP A 43 -4.997 7.018 1.093 1.00 0.16 C ATOM 204 O ASP A 43 -4.353 5.965 1.095 1.00 0.16 O ATOM 205 CB ASP A 43 -4.974 7.665 3.472 1.00 0.26 C ATOM 206 CG ASP A 43 -4.426 9.070 3.450 1.00 0.88 C ATOM 207 OD1 ASP A 43 -3.556 9.355 2.608 1.00 1.54 O ATOM 208 OD2 ASP A 43 -4.861 9.893 4.282 1.00 1.28 O ATOM 0 H ASP A 43 -6.378 5.511 3.081 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.480 8.263 2.064 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -5.534 7.510 4.394 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.147 6.955 3.478 1.00 0.26 H new ATOM 213 N PRO A 44 -4.953 7.881 0.072 1.00 0.23 N ATOM 214 CA PRO A 44 -4.097 7.677 -1.095 1.00 0.27 C ATOM 215 C PRO A 44 -2.623 7.663 -0.727 1.00 0.22 C ATOM 216 O PRO A 44 -1.817 7.022 -1.394 1.00 0.26 O ATOM 217 CB PRO A 44 -4.412 8.876 -1.998 1.00 0.38 C ATOM 218 CG PRO A 44 -5.017 9.895 -1.092 1.00 0.52 C ATOM 219 CD PRO A 44 -5.740 9.125 -0.029 1.00 0.33 C ATOM 0 HA PRO A 44 -4.286 6.715 -1.572 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.510 9.258 -2.475 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -5.101 8.599 -2.796 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -4.249 10.535 -0.657 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -5.702 10.545 -1.637 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.763 9.666 0.917 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.775 8.927 -0.308 1.00 0.33 H new ATOM 227 N ALA A 45 -2.279 8.344 0.357 1.00 0.21 N ATOM 228 CA ALA A 45 -0.895 8.434 0.779 1.00 0.24 C ATOM 229 C ALA A 45 -0.565 7.313 1.740 1.00 0.21 C ATOM 230 O ALA A 45 0.578 6.871 1.815 1.00 0.25 O ATOM 231 CB ALA A 45 -0.598 9.775 1.411 1.00 0.35 C ATOM 0 H ALA A 45 -2.939 8.840 0.956 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.267 8.336 -0.107 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.448 9.810 1.716 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.792 10.568 0.689 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.236 9.915 2.284 1.00 0.35 H new ATOM 237 N ALA A 46 -1.567 6.855 2.480 1.00 0.19 N ATOM 238 CA ALA A 46 -1.392 5.697 3.341 1.00 0.24 C ATOM 239 C ALA A 46 -1.079 4.487 2.486 1.00 0.24 C ATOM 240 O ALA A 46 -0.247 3.649 2.838 1.00 0.29 O ATOM 241 CB ALA A 46 -2.625 5.447 4.186 1.00 0.31 C ATOM 0 H ALA A 46 -2.501 7.265 2.500 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.564 5.888 4.024 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.462 4.574 4.819 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.820 6.318 4.812 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.482 5.269 3.536 1.00 0.31 H new ATOM 247 N CYS A 47 -1.748 4.421 1.343 1.00 0.23 N ATOM 248 CA CYS A 47 -1.462 3.405 0.353 1.00 0.31 C ATOM 249 C CYS A 47 -0.060 3.615 -0.204 1.00 0.30 C ATOM 250 O CYS A 47 0.714 2.675 -0.304 1.00 0.39 O ATOM 251 CB CYS A 47 -2.496 3.446 -0.780 1.00 0.39 C ATOM 252 SG CYS A 47 -2.260 2.181 -2.055 1.00 1.02 S ATOM 0 H CYS A 47 -2.495 5.065 1.082 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.517 2.425 0.828 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.491 3.331 -0.351 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.463 4.429 -1.250 1.00 0.39 H new ATOM 0 HG CYS A 47 -2.879 2.538 -3.141 1.00 1.02 H new ATOM 258 N LYS A 48 0.274 4.862 -0.519 1.00 0.27 N ATOM 259 CA LYS A 48 1.553 5.180 -1.142 1.00 0.30 C ATOM 260 C LYS A 48 2.719 4.890 -0.210 1.00 0.26 C ATOM 261 O LYS A 48 3.723 4.313 -0.626 1.00 0.31 O ATOM 262 CB LYS A 48 1.583 6.648 -1.581 1.00 0.36 C ATOM 263 CG LYS A 48 0.822 6.901 -2.873 1.00 0.61 C ATOM 264 CD LYS A 48 1.403 6.100 -4.028 1.00 1.43 C ATOM 265 CE LYS A 48 0.571 6.257 -5.290 1.00 1.99 C ATOM 266 NZ LYS A 48 0.542 7.664 -5.771 1.00 2.37 N ATOM 0 H LYS A 48 -0.325 5.670 -0.352 1.00 0.27 H new ATOM 0 HA LYS A 48 1.659 4.541 -2.019 1.00 0.30 H new ATOM 0 HB2 LYS A 48 1.159 7.266 -0.790 1.00 0.36 H new ATOM 0 HB3 LYS A 48 2.619 6.961 -1.709 1.00 0.36 H new ATOM 0 HG2 LYS A 48 -0.227 6.637 -2.737 1.00 0.61 H new ATOM 0 HG3 LYS A 48 0.854 7.964 -3.113 1.00 0.61 H new ATOM 0 HD2 LYS A 48 2.424 6.427 -4.222 1.00 1.43 H new ATOM 0 HD3 LYS A 48 1.453 5.047 -3.753 1.00 1.43 H new ATOM 0 HE2 LYS A 48 0.976 5.615 -6.073 1.00 1.99 H new ATOM 0 HE3 LYS A 48 -0.447 5.920 -5.096 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 0.050 7.708 -6.686 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 0.040 8.257 -5.079 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.515 8.012 -5.884 1.00 2.37 H new ATOM 280 N ALA A 49 2.579 5.274 1.050 1.00 0.24 N ATOM 281 CA ALA A 49 3.641 5.065 2.028 1.00 0.25 C ATOM 282 C ALA A 49 3.868 3.575 2.253 1.00 0.23 C ATOM 283 O ALA A 49 4.995 3.080 2.174 1.00 0.23 O ATOM 284 CB ALA A 49 3.295 5.749 3.341 1.00 0.31 C ATOM 0 H ALA A 49 1.745 5.730 1.420 1.00 0.24 H new ATOM 0 HA ALA A 49 4.560 5.503 1.640 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.097 5.584 4.060 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.173 6.819 3.173 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.366 5.335 3.733 1.00 0.31 H new ATOM 290 N HIS A 50 2.775 2.871 2.507 1.00 0.32 N ATOM 291 CA HIS A 50 2.812 1.437 2.750 1.00 0.39 C ATOM 292 C HIS A 50 3.280 0.667 1.512 1.00 0.37 C ATOM 293 O HIS A 50 4.075 -0.260 1.613 1.00 0.43 O ATOM 294 CB HIS A 50 1.426 0.959 3.200 1.00 0.51 C ATOM 295 CG HIS A 50 1.250 -0.512 3.100 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.823 -1.427 3.955 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.591 -1.226 2.168 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.505 -2.646 3.515 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.755 -2.574 2.424 1.00 0.58 N ATOM 0 H HIS A 50 1.840 3.276 2.550 1.00 0.32 H new ATOM 0 HA HIS A 50 3.535 1.239 3.541 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.260 1.268 4.232 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.665 1.451 2.594 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.388 -1.212 4.776 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.023 -0.810 1.349 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.817 -3.567 3.984 1.00 0.81 H new ATOM 307 N GLU A 51 2.792 1.033 0.346 1.00 0.40 N ATOM 308 CA GLU A 51 3.170 0.332 -0.869 1.00 0.51 C ATOM 309 C GLU A 51 4.634 0.553 -1.195 1.00 0.34 C ATOM 310 O GLU A 51 5.301 -0.314 -1.755 1.00 0.35 O ATOM 311 CB GLU A 51 2.281 0.757 -2.022 1.00 0.80 C ATOM 312 CG GLU A 51 0.904 0.139 -1.931 1.00 1.63 C ATOM 313 CD GLU A 51 0.962 -1.357 -1.681 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.439 -2.090 -2.565 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.550 -1.813 -0.579 1.00 3.27 O ATOM 0 H GLU A 51 2.138 1.804 0.211 1.00 0.40 H new ATOM 0 HA GLU A 51 3.030 -0.737 -0.706 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.191 1.843 -2.030 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.747 0.469 -2.965 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.345 0.618 -1.127 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.360 0.330 -2.856 1.00 1.63 H new ATOM 322 N LYS A 52 5.139 1.705 -0.809 1.00 0.31 N ATOM 323 CA LYS A 52 6.560 1.983 -0.944 1.00 0.39 C ATOM 324 C LYS A 52 7.384 1.306 0.151 1.00 0.35 C ATOM 325 O LYS A 52 8.588 1.528 0.252 1.00 0.57 O ATOM 326 CB LYS A 52 6.831 3.488 -0.987 1.00 0.51 C ATOM 327 CG LYS A 52 6.608 4.078 -2.367 1.00 0.81 C ATOM 328 CD LYS A 52 7.524 3.422 -3.389 1.00 1.63 C ATOM 329 CE LYS A 52 7.137 3.781 -4.810 1.00 2.12 C ATOM 330 NZ LYS A 52 7.992 3.080 -5.806 1.00 2.90 N ATOM 0 H LYS A 52 4.593 2.464 -0.401 1.00 0.31 H new ATOM 0 HA LYS A 52 6.878 1.557 -1.896 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.182 3.992 -0.271 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.858 3.678 -0.675 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.568 3.940 -2.663 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.793 5.152 -2.343 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.553 3.730 -3.204 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.489 2.340 -3.266 1.00 1.63 H new ATOM 0 HE2 LYS A 52 6.092 3.521 -4.980 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.224 4.859 -4.950 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 7.698 3.350 -6.767 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.986 3.348 -5.660 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 7.890 2.052 -5.689 1.00 2.90 H new ATOM 344 N THR A 53 6.740 0.489 0.980 1.00 0.24 N ATOM 345 CA THR A 53 7.483 -0.417 1.844 1.00 0.38 C ATOM 346 C THR A 53 7.494 -1.817 1.226 1.00 0.35 C ATOM 347 O THR A 53 8.375 -2.622 1.519 1.00 0.49 O ATOM 348 CB THR A 53 6.943 -0.477 3.293 1.00 0.52 C ATOM 349 OG1 THR A 53 5.672 -1.129 3.337 1.00 0.58 O ATOM 350 CG2 THR A 53 6.820 0.922 3.880 1.00 0.58 C ATOM 0 H THR A 53 5.725 0.437 1.070 1.00 0.24 H new ATOM 0 HA THR A 53 8.497 -0.023 1.917 1.00 0.38 H new ATOM 0 HB THR A 53 7.654 -1.051 3.888 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.138 -0.858 2.561 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.439 0.857 4.899 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.799 1.400 3.889 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.134 1.512 3.273 1.00 0.58 H new ATOM 358 N HIS A 54 6.505 -2.101 0.360 1.00 0.25 N ATOM 359 CA HIS A 54 6.550 -3.320 -0.461 1.00 0.32 C ATOM 360 C HIS A 54 7.775 -3.250 -1.360 1.00 0.38 C ATOM 361 O HIS A 54 8.494 -4.231 -1.543 1.00 0.55 O ATOM 362 CB HIS A 54 5.304 -3.472 -1.350 1.00 0.41 C ATOM 363 CG HIS A 54 4.059 -3.939 -0.654 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.604 -5.247 -0.681 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.132 -3.240 0.041 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.434 -5.288 -0.024 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.111 -4.101 0.429 1.00 0.87 N ATOM 0 H HIS A 54 5.682 -1.516 0.213 1.00 0.25 H new ATOM 0 HA HIS A 54 6.589 -4.176 0.212 1.00 0.32 H new ATOM 0 HB2 HIS A 54 5.096 -2.511 -1.820 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.535 -4.174 -2.151 1.00 0.41 H new ATOM 0 HD2 HIS A 54 3.178 -2.183 0.259 1.00 1.00 H new ATOM 0 HE1 HIS A 54 1.839 -6.179 0.113 1.00 0.81 H new ATOM 0 HE2 HIS A 54 1.276 -3.857 0.961 1.00 0.87 H new ATOM 375 N SER A 55 7.997 -2.063 -1.903 1.00 0.41 N ATOM 376 CA SER A 55 9.196 -1.759 -2.661 1.00 0.54 C ATOM 377 C SER A 55 9.990 -0.690 -1.913 1.00 0.60 C ATOM 378 O SER A 55 9.889 0.500 -2.223 1.00 0.69 O ATOM 379 CB SER A 55 8.814 -1.277 -4.066 1.00 0.68 C ATOM 380 OG SER A 55 7.910 -0.183 -3.999 1.00 1.40 O ATOM 0 H SER A 55 7.346 -1.281 -1.829 1.00 0.41 H new ATOM 0 HA SER A 55 9.812 -2.652 -2.768 1.00 0.54 H new ATOM 0 HB2 SER A 55 9.711 -0.980 -4.609 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.360 -2.095 -4.624 1.00 0.68 H new ATOM 0 HG SER A 55 8.164 0.406 -3.258 1.00 1.40 H new ATOM 386 N PRO A 56 10.775 -1.103 -0.904 1.00 0.63 N ATOM 387 CA PRO A 56 11.453 -0.178 0.007 1.00 0.77 C ATOM 388 C PRO A 56 12.515 0.661 -0.693 1.00 0.88 C ATOM 389 O PRO A 56 13.293 0.161 -1.507 1.00 1.01 O ATOM 390 CB PRO A 56 12.096 -1.102 1.045 1.00 0.91 C ATOM 391 CG PRO A 56 12.247 -2.409 0.351 1.00 0.90 C ATOM 392 CD PRO A 56 11.083 -2.510 -0.591 1.00 0.64 C ATOM 0 HA PRO A 56 10.760 0.547 0.434 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.061 -0.716 1.374 1.00 0.91 H new ATOM 0 HB3 PRO A 56 11.470 -1.196 1.932 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.192 -2.458 -0.189 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.245 -3.233 1.065 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.339 -3.074 -1.488 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.234 -3.014 -0.129 1.00 0.64 H new