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 34 CYS SG : rot 90:sc= -1.08 USER MOD Set 1.2: A 37 CYS SG : rot -70:sc= 0.815 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -0.232 K(o=-2.6,f=-4) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -2.1 X(o=-2.6,f=-2.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -43:sc= 0.407 USER MOD Single : A 39 LYS NZ :NH3+ -173:sc=-0.00213 (180deg=-0.0676) USER MOD Single : A 42 SER OG : rot 57:sc= 0.0185 USER MOD Single : A 47 CYS SG : rot -69:sc= 1.26 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0934) USER MOD Single : A 52 LYS NZ :NH3+ 131:sc= -0.163 (180deg=-0.711) USER MOD Single : A 53 THR OG1 : rot -43:sc= 1.16 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.821 2.442 -1.772 1.00 0.64 N ATOM 38 CA PHE A 32 -7.489 1.969 -2.109 1.00 0.51 C ATOM 39 C PHE A 32 -7.199 0.686 -1.348 1.00 0.49 C ATOM 40 O PHE A 32 -7.693 0.491 -0.234 1.00 0.67 O ATOM 41 CB PHE A 32 -6.437 3.031 -1.767 1.00 0.47 C ATOM 42 CG PHE A 32 -6.603 4.316 -2.530 1.00 0.76 C ATOM 43 CD1 PHE A 32 -6.040 4.470 -3.787 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.317 5.372 -1.985 1.00 1.21 C ATOM 45 CE1 PHE A 32 -6.183 5.653 -4.486 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.466 6.558 -2.682 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.924 6.685 -3.947 1.00 1.68 C ATOM 0 HA PHE A 32 -7.444 1.774 -3.181 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.483 3.245 -0.699 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.446 2.625 -1.968 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -5.483 3.655 -4.225 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.762 5.268 -1.006 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.716 5.770 -5.453 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.005 7.382 -2.239 1.00 1.69 H new ATOM 0 HZ PHE A 32 -7.080 7.591 -4.513 1.00 1.68 H new ATOM 57 N SER A 33 -6.413 -0.191 -1.940 1.00 0.69 N ATOM 58 CA SER A 33 -6.110 -1.460 -1.311 1.00 0.73 C ATOM 59 C SER A 33 -4.713 -1.930 -1.695 1.00 0.80 C ATOM 60 O SER A 33 -4.171 -1.543 -2.732 1.00 1.06 O ATOM 61 CB SER A 33 -7.157 -2.504 -1.713 1.00 0.83 C ATOM 62 OG SER A 33 -7.059 -3.673 -0.913 1.00 1.39 O ATOM 0 H SER A 33 -5.975 -0.049 -2.850 1.00 0.69 H new ATOM 0 HA SER A 33 -6.138 -1.330 -0.229 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.155 -2.077 -1.614 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.025 -2.768 -2.762 1.00 0.83 H new ATOM 0 HG SER A 33 -7.741 -4.319 -1.193 1.00 1.39 H new ATOM 68 N CYS A 34 -4.128 -2.739 -0.834 1.00 0.68 N ATOM 69 CA CYS A 34 -2.837 -3.337 -1.087 1.00 0.74 C ATOM 70 C CYS A 34 -3.033 -4.801 -1.449 1.00 0.63 C ATOM 71 O CYS A 34 -3.272 -5.638 -0.579 1.00 0.67 O ATOM 72 CB CYS A 34 -1.965 -3.212 0.156 1.00 0.78 C ATOM 73 SG CYS A 34 -0.255 -3.711 -0.085 1.00 0.93 S ATOM 0 H CYS A 34 -4.538 -2.999 0.063 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.343 -2.825 -1.913 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -1.984 -2.177 0.496 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.399 -3.817 0.952 1.00 0.78 H new ATOM 0 HG CYS A 34 0.447 -2.685 -0.463 1.00 0.93 H new ATOM 78 N ARG A 35 -2.916 -5.092 -2.734 1.00 0.74 N ATOM 79 CA ARG A 35 -3.233 -6.415 -3.275 1.00 0.80 C ATOM 80 C ARG A 35 -2.369 -7.497 -2.639 1.00 0.65 C ATOM 81 O ARG A 35 -2.857 -8.558 -2.259 1.00 0.74 O ATOM 82 CB ARG A 35 -2.998 -6.430 -4.786 1.00 1.19 C ATOM 83 CG ARG A 35 -3.557 -5.219 -5.510 1.00 1.95 C ATOM 84 CD ARG A 35 -2.728 -4.894 -6.737 1.00 2.45 C ATOM 85 NE ARG A 35 -1.305 -4.770 -6.404 1.00 3.17 N ATOM 86 CZ ARG A 35 -0.397 -4.167 -7.173 1.00 3.95 C ATOM 87 NH1 ARG A 35 -0.768 -3.524 -8.273 1.00 4.08 N ATOM 88 NH2 ARG A 35 0.881 -4.178 -6.811 1.00 4.92 N ATOM 0 H ARG A 35 -2.599 -4.423 -3.436 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.280 -6.620 -3.050 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -1.926 -6.491 -4.976 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -3.448 -7.330 -5.204 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -4.589 -5.410 -5.803 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -3.570 -4.362 -4.837 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -2.861 -5.675 -7.485 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -3.082 -3.963 -7.181 1.00 2.45 H new ATOM 0 HE ARG A 35 -0.987 -5.173 -5.523 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -1.753 -3.489 -8.535 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -0.068 -3.065 -8.856 1.00 4.08 H new ATOM 0 HH21 ARG A 35 1.163 -4.646 -5.950 1.00 4.92 H new ATOM 0 HH22 ARG A 35 1.580 -3.719 -7.395 1.00 4.92 H new ATOM 102 N GLU A 36 -1.082 -7.199 -2.524 1.00 0.65 N ATOM 103 CA GLU A 36 -0.082 -8.165 -2.091 1.00 0.71 C ATOM 104 C GLU A 36 -0.316 -8.682 -0.669 1.00 0.60 C ATOM 105 O GLU A 36 -0.073 -9.856 -0.395 1.00 0.70 O ATOM 106 CB GLU A 36 1.330 -7.577 -2.204 1.00 0.98 C ATOM 107 CG GLU A 36 1.385 -6.053 -2.292 1.00 0.90 C ATOM 108 CD GLU A 36 1.108 -5.526 -3.690 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.066 -5.384 -4.479 1.00 2.03 O ATOM 110 OE2 GLU A 36 -0.064 -5.245 -4.002 1.00 2.64 O ATOM 0 H GLU A 36 -0.701 -6.276 -2.730 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.180 -9.018 -2.762 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.912 -7.898 -1.340 1.00 0.98 H new ATOM 0 HB3 GLU A 36 1.813 -7.995 -3.087 1.00 0.98 H new ATOM 0 HG2 GLU A 36 0.658 -5.629 -1.600 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.369 -5.712 -1.970 1.00 0.90 H new ATOM 117 N CYS A 37 -0.769 -7.829 0.240 1.00 0.52 N ATOM 118 CA CYS A 37 -0.959 -8.278 1.622 1.00 0.55 C ATOM 119 C CYS A 37 -2.435 -8.242 2.036 1.00 0.43 C ATOM 120 O CYS A 37 -2.784 -8.624 3.154 1.00 0.52 O ATOM 121 CB CYS A 37 -0.098 -7.461 2.589 1.00 0.69 C ATOM 122 SG CYS A 37 -0.705 -5.799 2.919 1.00 0.89 S ATOM 0 H CYS A 37 -1.006 -6.853 0.060 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.633 -9.317 1.672 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.025 -8.000 3.533 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.911 -7.390 2.184 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.565 -5.067 1.854 1.00 0.89 H new ATOM 127 N SER A 38 -3.277 -7.762 1.127 1.00 0.37 N ATOM 128 CA SER A 38 -4.737 -7.799 1.273 1.00 0.40 C ATOM 129 C SER A 38 -5.249 -6.799 2.322 1.00 0.32 C ATOM 130 O SER A 38 -6.354 -6.946 2.852 1.00 0.45 O ATOM 131 CB SER A 38 -5.202 -9.224 1.607 1.00 0.59 C ATOM 132 OG SER A 38 -6.603 -9.362 1.452 1.00 1.35 O ATOM 0 H SER A 38 -2.966 -7.330 0.257 1.00 0.37 H new ATOM 0 HA SER A 38 -5.166 -7.498 0.317 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.691 -9.936 0.959 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.922 -9.468 2.632 1.00 0.59 H new ATOM 0 HG SER A 38 -7.052 -8.575 1.825 1.00 1.35 H new ATOM 138 N LYS A 39 -4.453 -5.784 2.623 1.00 0.24 N ATOM 139 CA LYS A 39 -4.878 -4.730 3.541 1.00 0.30 C ATOM 140 C LYS A 39 -5.303 -3.492 2.755 1.00 0.34 C ATOM 141 O LYS A 39 -4.646 -3.119 1.785 1.00 0.62 O ATOM 142 CB LYS A 39 -3.751 -4.384 4.514 1.00 0.43 C ATOM 143 CG LYS A 39 -3.303 -5.563 5.364 1.00 1.14 C ATOM 144 CD LYS A 39 -2.162 -5.182 6.294 1.00 1.45 C ATOM 145 CE LYS A 39 -1.673 -6.373 7.107 1.00 2.19 C ATOM 146 NZ LYS A 39 -2.719 -6.894 8.031 1.00 2.95 N ATOM 0 H LYS A 39 -3.512 -5.665 2.248 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.731 -5.089 4.117 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.898 -4.007 3.950 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -4.081 -3.578 5.169 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -4.145 -5.929 5.951 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -2.987 -6.380 4.716 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -1.336 -4.778 5.709 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -2.492 -4.392 6.969 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.360 -7.168 6.430 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -0.795 -6.081 7.683 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -2.306 -7.624 8.646 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.085 -6.115 8.615 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -3.497 -7.307 7.478 1.00 2.95 H new ATOM 160 N ALA A 40 -6.398 -2.858 3.165 1.00 0.27 N ATOM 161 CA ALA A 40 -6.927 -1.702 2.443 1.00 0.30 C ATOM 162 C ALA A 40 -6.702 -0.402 3.209 1.00 0.27 C ATOM 163 O ALA A 40 -6.508 -0.408 4.428 1.00 0.46 O ATOM 164 CB ALA A 40 -8.409 -1.885 2.148 1.00 0.44 C ATOM 0 H ALA A 40 -6.936 -3.123 3.990 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.382 -1.633 1.502 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.783 -1.014 1.610 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.551 -2.777 1.538 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.955 -1.996 3.085 1.00 0.44 H new ATOM 170 N PHE A 41 -6.749 0.711 2.482 1.00 0.21 N ATOM 171 CA PHE A 41 -6.523 2.034 3.057 1.00 0.22 C ATOM 172 C PHE A 41 -7.527 3.036 2.506 1.00 0.26 C ATOM 173 O PHE A 41 -7.963 2.931 1.359 1.00 0.40 O ATOM 174 CB PHE A 41 -5.099 2.519 2.764 1.00 0.31 C ATOM 175 CG PHE A 41 -4.038 1.711 3.448 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.621 2.041 4.729 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.464 0.617 2.821 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.652 1.295 5.370 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.495 -0.130 3.457 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.089 0.208 4.734 1.00 0.96 C ATOM 0 H PHE A 41 -6.944 0.722 1.481 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.654 1.956 4.136 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.929 2.491 1.688 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.008 3.560 3.074 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.059 2.891 5.231 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.779 0.346 1.824 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.335 1.562 6.367 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -2.053 -0.979 2.957 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.332 -0.378 5.233 1.00 0.96 H new ATOM 190 N SER A 42 -7.890 4.004 3.329 1.00 0.32 N ATOM 191 CA SER A 42 -8.831 5.032 2.926 1.00 0.42 C ATOM 192 C SER A 42 -8.094 6.282 2.451 1.00 0.33 C ATOM 193 O SER A 42 -8.700 7.210 1.908 1.00 0.43 O ATOM 194 CB SER A 42 -9.761 5.368 4.093 1.00 0.62 C ATOM 195 OG SER A 42 -9.026 5.533 5.298 1.00 1.65 O ATOM 0 H SER A 42 -7.545 4.099 4.284 1.00 0.32 H new ATOM 0 HA SER A 42 -9.427 4.656 2.095 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.313 6.281 3.872 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.496 4.573 4.217 1.00 0.62 H new ATOM 0 HG SER A 42 -8.345 6.226 5.173 1.00 1.65 H new ATOM 201 N ASP A 43 -6.780 6.295 2.645 1.00 0.22 N ATOM 202 CA ASP A 43 -5.962 7.446 2.290 1.00 0.20 C ATOM 203 C ASP A 43 -5.016 7.097 1.148 1.00 0.16 C ATOM 204 O ASP A 43 -4.294 6.098 1.207 1.00 0.16 O ATOM 205 CB ASP A 43 -5.158 7.923 3.502 1.00 0.26 C ATOM 206 CG ASP A 43 -6.032 8.394 4.646 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.404 7.560 5.500 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.336 9.603 4.708 1.00 1.54 O ATOM 0 H ASP A 43 -6.258 5.517 3.048 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.624 8.249 1.966 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.520 7.110 3.850 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.500 8.736 3.197 1.00 0.26 H new ATOM 213 N PRO A 44 -5.016 7.929 0.092 1.00 0.23 N ATOM 214 CA PRO A 44 -4.216 7.701 -1.119 1.00 0.27 C ATOM 215 C PRO A 44 -2.715 7.714 -0.857 1.00 0.22 C ATOM 216 O PRO A 44 -1.968 6.959 -1.478 1.00 0.26 O ATOM 217 CB PRO A 44 -4.596 8.870 -2.036 1.00 0.38 C ATOM 218 CG PRO A 44 -5.866 9.416 -1.479 1.00 0.52 C ATOM 219 CD PRO A 44 -5.805 9.169 -0.004 1.00 0.33 C ATOM 0 HA PRO A 44 -4.421 6.718 -1.542 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.814 9.629 -2.048 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.731 8.535 -3.064 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.961 10.480 -1.693 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.731 8.923 -1.922 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.326 9.994 0.524 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.799 9.049 0.427 1.00 0.33 H new ATOM 227 N ALA A 45 -2.268 8.555 0.068 1.00 0.21 N ATOM 228 CA ALA A 45 -0.845 8.675 0.344 1.00 0.24 C ATOM 229 C ALA A 45 -0.434 7.674 1.404 1.00 0.21 C ATOM 230 O ALA A 45 0.736 7.315 1.514 1.00 0.25 O ATOM 231 CB ALA A 45 -0.478 10.086 0.766 1.00 0.35 C ATOM 0 H ALA A 45 -2.865 9.158 0.634 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.302 8.458 -0.576 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.592 10.140 0.964 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.735 10.783 -0.032 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.028 10.350 1.669 1.00 0.35 H new ATOM 237 N ALA A 46 -1.408 7.219 2.181 1.00 0.19 N ATOM 238 CA ALA A 46 -1.169 6.161 3.143 1.00 0.24 C ATOM 239 C ALA A 46 -0.910 4.862 2.404 1.00 0.24 C ATOM 240 O ALA A 46 -0.047 4.075 2.788 1.00 0.29 O ATOM 241 CB ALA A 46 -2.353 6.017 4.080 1.00 0.31 C ATOM 0 H ALA A 46 -2.367 7.567 2.161 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.295 6.411 3.744 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.156 5.218 4.795 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.509 6.953 4.616 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.246 5.776 3.503 1.00 0.31 H new ATOM 247 N CYS A 47 -1.658 4.658 1.326 1.00 0.23 N ATOM 248 CA CYS A 47 -1.438 3.524 0.445 1.00 0.31 C ATOM 249 C CYS A 47 -0.112 3.691 -0.289 1.00 0.30 C ATOM 250 O CYS A 47 0.634 2.733 -0.457 1.00 0.39 O ATOM 251 CB CYS A 47 -2.589 3.389 -0.557 1.00 0.39 C ATOM 252 SG CYS A 47 -2.393 2.025 -1.726 1.00 1.02 S ATOM 0 H CYS A 47 -2.425 5.268 1.043 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.400 2.615 1.045 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.520 3.252 -0.008 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.682 4.321 -1.115 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.411 2.286 -2.537 1.00 1.02 H new ATOM 258 N LYS A 48 0.189 4.924 -0.688 1.00 0.27 N ATOM 259 CA LYS A 48 1.415 5.227 -1.416 1.00 0.30 C ATOM 260 C LYS A 48 2.635 4.948 -0.545 1.00 0.26 C ATOM 261 O LYS A 48 3.616 4.358 -0.997 1.00 0.31 O ATOM 262 CB LYS A 48 1.410 6.693 -1.872 1.00 0.36 C ATOM 263 CG LYS A 48 2.673 7.113 -2.607 1.00 0.61 C ATOM 264 CD LYS A 48 2.917 6.258 -3.841 1.00 1.43 C ATOM 265 CE LYS A 48 4.216 6.640 -4.532 1.00 1.99 C ATOM 266 NZ LYS A 48 4.172 8.021 -5.077 1.00 2.37 N ATOM 0 H LYS A 48 -0.406 5.735 -0.517 1.00 0.27 H new ATOM 0 HA LYS A 48 1.465 4.586 -2.296 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.551 6.858 -2.522 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.278 7.334 -1.000 1.00 0.36 H new ATOM 0 HG2 LYS A 48 2.592 8.160 -2.900 1.00 0.61 H new ATOM 0 HG3 LYS A 48 3.528 7.035 -1.935 1.00 0.61 H new ATOM 0 HD2 LYS A 48 2.950 5.206 -3.556 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.085 6.374 -4.536 1.00 1.43 H new ATOM 0 HE2 LYS A 48 5.041 6.556 -3.825 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.416 5.937 -5.341 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 5.011 8.188 -5.668 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.314 8.140 -5.652 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 4.160 8.704 -4.292 1.00 2.37 H new ATOM 280 N ALA A 49 2.557 5.359 0.711 1.00 0.24 N ATOM 281 CA ALA A 49 3.645 5.132 1.655 1.00 0.25 C ATOM 282 C ALA A 49 3.760 3.646 1.979 1.00 0.23 C ATOM 283 O ALA A 49 4.853 3.119 2.217 1.00 0.23 O ATOM 284 CB ALA A 49 3.426 5.940 2.922 1.00 0.31 C ATOM 0 H ALA A 49 1.754 5.851 1.102 1.00 0.24 H new ATOM 0 HA ALA A 49 4.578 5.460 1.198 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.247 5.759 3.616 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.387 7.001 2.675 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.486 5.641 3.386 1.00 0.31 H new ATOM 290 N HIS A 50 2.619 2.980 1.964 1.00 0.32 N ATOM 291 CA HIS A 50 2.549 1.552 2.214 1.00 0.39 C ATOM 292 C HIS A 50 3.173 0.780 1.052 1.00 0.37 C ATOM 293 O HIS A 50 3.872 -0.212 1.253 1.00 0.43 O ATOM 294 CB HIS A 50 1.092 1.147 2.407 1.00 0.51 C ATOM 295 CG HIS A 50 0.906 -0.255 2.870 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.017 -0.642 4.183 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.581 -1.369 2.173 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.760 -1.947 4.253 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.487 -2.442 3.053 1.00 0.58 N ATOM 0 H HIS A 50 1.715 3.414 1.778 1.00 0.32 H new ATOM 0 HA HIS A 50 3.109 1.313 3.118 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.632 1.821 3.130 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.561 1.280 1.464 1.00 0.51 H new ATOM 0 HD2 HIS A 50 0.421 -1.417 1.106 1.00 0.44 H new ATOM 0 HE1 HIS A 50 0.772 -2.525 5.165 1.00 0.81 H new ATOM 0 HE2 HIS A 50 0.256 -3.409 2.823 1.00 0.58 H new ATOM 307 N GLU A 51 2.925 1.251 -0.161 1.00 0.40 N ATOM 308 CA GLU A 51 3.518 0.667 -1.358 1.00 0.51 C ATOM 309 C GLU A 51 5.033 0.850 -1.342 1.00 0.34 C ATOM 310 O GLU A 51 5.782 0.076 -1.940 1.00 0.35 O ATOM 311 CB GLU A 51 2.890 1.304 -2.600 1.00 0.80 C ATOM 312 CG GLU A 51 1.433 0.909 -2.777 1.00 1.63 C ATOM 313 CD GLU A 51 0.761 1.587 -3.953 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.108 1.271 -5.110 1.00 2.84 O ATOM 315 OE2 GLU A 51 -0.133 2.432 -3.726 1.00 3.27 O ATOM 0 H GLU A 51 2.311 2.044 -0.345 1.00 0.40 H new ATOM 0 HA GLU A 51 3.317 -0.404 -1.381 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.963 2.389 -2.526 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.455 1.006 -3.483 1.00 0.80 H new ATOM 0 HG2 GLU A 51 1.371 -0.171 -2.907 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.886 1.152 -1.866 1.00 1.63 H new ATOM 322 N LYS A 52 5.470 1.867 -0.616 1.00 0.31 N ATOM 323 CA LYS A 52 6.891 2.131 -0.415 1.00 0.39 C ATOM 324 C LYS A 52 7.512 1.111 0.533 1.00 0.35 C ATOM 325 O LYS A 52 8.725 0.930 0.542 1.00 0.57 O ATOM 326 CB LYS A 52 7.106 3.534 0.154 1.00 0.51 C ATOM 327 CG LYS A 52 6.926 4.657 -0.851 1.00 0.81 C ATOM 328 CD LYS A 52 8.040 4.669 -1.885 1.00 1.63 C ATOM 329 CE LYS A 52 8.054 5.971 -2.672 1.00 2.12 C ATOM 330 NZ LYS A 52 8.259 7.147 -1.786 1.00 2.90 N ATOM 0 H LYS A 52 4.854 2.533 -0.150 1.00 0.31 H new ATOM 0 HA LYS A 52 7.375 2.054 -1.388 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.411 3.688 0.979 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.112 3.593 0.569 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.965 4.546 -1.353 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.904 5.613 -0.328 1.00 0.81 H new ATOM 0 HD2 LYS A 52 9.001 4.532 -1.388 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.912 3.830 -2.569 1.00 1.63 H new ATOM 0 HE2 LYS A 52 8.847 5.936 -3.419 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.113 6.081 -3.211 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 9.010 7.750 -2.178 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 7.375 7.692 -1.722 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.535 6.823 -0.837 1.00 2.90 H new ATOM 344 N THR A 53 6.691 0.458 1.348 1.00 0.24 N ATOM 345 CA THR A 53 7.214 -0.529 2.286 1.00 0.38 C ATOM 346 C THR A 53 7.303 -1.912 1.645 1.00 0.35 C ATOM 347 O THR A 53 8.161 -2.713 2.004 1.00 0.49 O ATOM 348 CB THR A 53 6.392 -0.608 3.592 1.00 0.52 C ATOM 349 OG1 THR A 53 5.074 -1.111 3.340 1.00 0.58 O ATOM 350 CG2 THR A 53 6.294 0.758 4.246 1.00 0.58 C ATOM 0 H THR A 53 5.680 0.590 1.380 1.00 0.24 H new ATOM 0 HA THR A 53 8.217 -0.191 2.548 1.00 0.38 H new ATOM 0 HB THR A 53 6.908 -1.293 4.265 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.711 -0.688 2.534 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.711 0.681 5.164 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.294 1.122 4.481 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.806 1.454 3.564 1.00 0.58 H new ATOM 358 N HIS A 54 6.428 -2.192 0.684 1.00 0.25 N ATOM 359 CA HIS A 54 6.493 -3.462 -0.039 1.00 0.32 C ATOM 360 C HIS A 54 7.640 -3.434 -1.033 1.00 0.38 C ATOM 361 O HIS A 54 8.081 -4.467 -1.528 1.00 0.55 O ATOM 362 CB HIS A 54 5.184 -3.771 -0.757 1.00 0.41 C ATOM 363 CG HIS A 54 4.147 -4.403 0.122 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.706 -5.699 -0.016 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.431 -3.873 1.139 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.742 -5.904 0.897 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.534 -4.823 1.624 1.00 0.87 N ATOM 0 H HIS A 54 5.676 -1.569 0.389 1.00 0.25 H new ATOM 0 HA HIS A 54 6.663 -4.253 0.691 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.781 -2.847 -1.172 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.389 -4.435 -1.597 1.00 0.41 H new ATOM 0 HD2 HIS A 54 3.538 -2.867 1.518 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.206 -6.834 1.020 1.00 0.81 H new ATOM 0 HE2 HIS A 54 1.860 -4.707 2.381 1.00 0.87 H new ATOM 375 N SER A 55 8.101 -2.231 -1.336 1.00 0.41 N ATOM 376 CA SER A 55 9.324 -2.048 -2.092 1.00 0.54 C ATOM 377 C SER A 55 10.321 -1.283 -1.228 1.00 0.60 C ATOM 378 O SER A 55 10.527 -0.088 -1.424 1.00 0.69 O ATOM 379 CB SER A 55 9.037 -1.284 -3.384 1.00 0.68 C ATOM 380 OG SER A 55 7.893 -1.814 -4.034 1.00 1.40 O ATOM 0 H SER A 55 7.640 -1.362 -1.066 1.00 0.41 H new ATOM 0 HA SER A 55 9.743 -3.018 -2.361 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.879 -0.229 -3.161 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.900 -1.344 -4.048 1.00 0.68 H new ATOM 0 HG SER A 55 7.723 -1.312 -4.858 1.00 1.40 H new ATOM 386 N PRO A 56 10.942 -1.966 -0.249 1.00 0.63 N ATOM 387 CA PRO A 56 11.775 -1.314 0.765 1.00 0.77 C ATOM 388 C PRO A 56 12.954 -0.560 0.162 1.00 0.88 C ATOM 389 O PRO A 56 13.806 -1.145 -0.517 1.00 1.01 O ATOM 390 CB PRO A 56 12.275 -2.473 1.636 1.00 0.91 C ATOM 391 CG PRO A 56 11.340 -3.598 1.360 1.00 0.90 C ATOM 392 CD PRO A 56 10.904 -3.427 -0.065 1.00 0.64 C ATOM 0 HA PRO A 56 11.210 -0.563 1.318 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.301 -2.742 1.383 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.267 -2.204 2.692 1.00 0.91 H new ATOM 0 HG2 PRO A 56 11.832 -4.560 1.506 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.486 -3.571 2.036 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.574 -3.939 -0.756 1.00 0.64 H new ATOM 0 HD3 PRO A 56 9.905 -3.829 -0.233 1.00 0.64 H new