USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 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 -126:sc= -1.77! USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= 0.181 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -0.6 K(o=-4,f=-9.2!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -1.83 K(o=-4,f=-3.2) USER MOD Single : A 33 SER OG : rot 180:sc= 0.023 USER MOD Single : A 38 SER OG : rot -30:sc= 0.792 USER MOD Single : A 39 LYS NZ :NH3+ -163:sc= -0.0282 (180deg=-0.243) USER MOD Single : A 42 SER OG : rot -44:sc= 0.0686 USER MOD Single : A 47 CYS SG : rot -30:sc= -1.04 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 5:sc= 0.844 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.083 1.994 -2.330 1.00 0.64 N ATOM 38 CA PHE A 32 -6.652 1.764 -2.251 1.00 0.51 C ATOM 39 C PHE A 32 -6.392 0.449 -1.537 1.00 0.49 C ATOM 40 O PHE A 32 -6.115 0.420 -0.339 1.00 0.67 O ATOM 41 CB PHE A 32 -5.961 2.915 -1.516 1.00 0.47 C ATOM 42 CG PHE A 32 -6.281 4.267 -2.088 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.593 4.746 -3.191 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.260 5.062 -1.517 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.874 5.994 -3.712 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.546 6.311 -2.034 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.894 6.757 -3.158 1.00 1.68 C ATOM 0 HA PHE A 32 -6.243 1.714 -3.260 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.255 2.894 -0.466 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -4.882 2.761 -1.548 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.828 4.136 -3.649 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.806 4.702 -0.658 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.303 6.375 -4.546 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.283 6.938 -1.554 1.00 1.69 H new ATOM 0 HZ PHE A 32 -7.174 7.698 -3.609 1.00 1.68 H new ATOM 57 N SER A 33 -6.510 -0.640 -2.272 1.00 0.69 N ATOM 58 CA SER A 33 -6.383 -1.962 -1.696 1.00 0.73 C ATOM 59 C SER A 33 -5.045 -2.601 -2.055 1.00 0.80 C ATOM 60 O SER A 33 -4.742 -2.833 -3.227 1.00 1.06 O ATOM 61 CB SER A 33 -7.553 -2.836 -2.156 1.00 0.83 C ATOM 62 OG SER A 33 -7.958 -2.495 -3.473 1.00 1.39 O ATOM 0 H SER A 33 -6.695 -0.633 -3.275 1.00 0.69 H new ATOM 0 HA SER A 33 -6.412 -1.873 -0.610 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.262 -3.886 -2.122 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.392 -2.715 -1.471 1.00 0.83 H new ATOM 0 HG SER A 33 -8.705 -3.068 -3.744 1.00 1.39 H new ATOM 68 N CYS A 34 -4.243 -2.865 -1.032 1.00 0.68 N ATOM 69 CA CYS A 34 -2.979 -3.555 -1.208 1.00 0.74 C ATOM 70 C CYS A 34 -3.251 -5.050 -1.321 1.00 0.63 C ATOM 71 O CYS A 34 -3.210 -5.780 -0.327 1.00 0.67 O ATOM 72 CB CYS A 34 -2.053 -3.279 -0.027 1.00 0.78 C ATOM 73 SG CYS A 34 -0.357 -3.841 -0.255 1.00 0.93 S ATOM 0 H CYS A 34 -4.450 -2.608 -0.067 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.490 -3.197 -2.114 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.043 -2.206 0.167 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.465 -3.760 0.860 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.019 -4.612 0.735 1.00 0.93 H new ATOM 78 N ARG A 35 -3.545 -5.484 -2.535 1.00 0.74 N ATOM 79 CA ARG A 35 -3.970 -6.852 -2.806 1.00 0.80 C ATOM 80 C ARG A 35 -2.931 -7.873 -2.344 1.00 0.65 C ATOM 81 O ARG A 35 -3.273 -8.995 -1.972 1.00 0.74 O ATOM 82 CB ARG A 35 -4.218 -7.018 -4.306 1.00 1.19 C ATOM 83 CG ARG A 35 -5.018 -8.255 -4.680 1.00 1.95 C ATOM 84 CD ARG A 35 -6.490 -8.101 -4.316 1.00 2.45 C ATOM 85 NE ARG A 35 -6.728 -8.162 -2.872 1.00 3.17 N ATOM 86 CZ ARG A 35 -7.576 -7.369 -2.215 1.00 3.95 C ATOM 87 NH1 ARG A 35 -8.205 -6.391 -2.846 1.00 4.08 N ATOM 88 NH2 ARG A 35 -7.777 -7.549 -0.914 1.00 4.92 N ATOM 0 H ARG A 35 -3.496 -4.896 -3.367 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.888 -7.035 -2.247 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.743 -6.136 -4.674 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -3.257 -7.054 -4.818 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -4.924 -8.440 -5.750 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -4.605 -9.125 -4.169 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -6.857 -7.149 -4.700 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -7.065 -8.886 -4.808 1.00 2.45 H new ATOM 0 HE ARG A 35 -6.211 -8.857 -2.333 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -8.043 -6.239 -3.842 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -8.852 -5.789 -2.337 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -7.283 -8.292 -0.420 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -8.425 -6.944 -0.410 1.00 4.92 H new ATOM 102 N GLU A 36 -1.665 -7.473 -2.362 1.00 0.65 N ATOM 103 CA GLU A 36 -0.571 -8.381 -2.039 1.00 0.71 C ATOM 104 C GLU A 36 -0.552 -8.795 -0.566 1.00 0.60 C ATOM 105 O GLU A 36 -0.142 -9.913 -0.250 1.00 0.70 O ATOM 106 CB GLU A 36 0.786 -7.783 -2.439 1.00 0.98 C ATOM 107 CG GLU A 36 0.947 -6.303 -2.125 1.00 0.90 C ATOM 108 CD GLU A 36 0.462 -5.409 -3.251 1.00 1.75 C ATOM 109 OE1 GLU A 36 -0.756 -5.163 -3.336 1.00 2.64 O ATOM 110 OE2 GLU A 36 1.298 -4.938 -4.048 1.00 2.03 O ATOM 0 H GLU A 36 -1.371 -6.525 -2.597 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.748 -9.284 -2.624 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.575 -8.336 -1.930 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.932 -7.931 -3.509 1.00 0.98 H new ATOM 0 HG2 GLU A 36 0.395 -6.067 -1.215 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.997 -6.091 -1.925 1.00 0.90 H new ATOM 117 N CYS A 37 -0.972 -7.917 0.343 1.00 0.52 N ATOM 118 CA CYS A 37 -0.972 -8.281 1.766 1.00 0.55 C ATOM 119 C CYS A 37 -2.377 -8.225 2.368 1.00 0.43 C ATOM 120 O CYS A 37 -2.561 -8.479 3.561 1.00 0.52 O ATOM 121 CB CYS A 37 -0.019 -7.394 2.565 1.00 0.69 C ATOM 122 SG CYS A 37 -0.641 -5.740 2.907 1.00 0.89 S ATOM 0 H CYS A 37 -1.307 -6.977 0.134 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.621 -9.311 1.828 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.206 -7.886 3.511 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.920 -7.309 2.019 1.00 0.69 H new ATOM 0 HG CYS A 37 0.244 -5.076 3.589 1.00 0.89 H new ATOM 127 N SER A 38 -3.342 -7.859 1.535 1.00 0.37 N ATOM 128 CA SER A 38 -4.768 -7.905 1.879 1.00 0.40 C ATOM 129 C SER A 38 -5.205 -6.722 2.754 1.00 0.32 C ATOM 130 O SER A 38 -6.342 -6.677 3.225 1.00 0.45 O ATOM 131 CB SER A 38 -5.129 -9.241 2.557 1.00 0.59 C ATOM 132 OG SER A 38 -6.526 -9.345 2.778 1.00 1.35 O ATOM 0 H SER A 38 -3.161 -7.518 0.591 1.00 0.37 H new ATOM 0 HA SER A 38 -5.316 -7.826 0.940 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.794 -10.070 1.933 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.601 -9.324 3.507 1.00 0.59 H new ATOM 0 HG SER A 38 -6.902 -8.451 2.921 1.00 1.35 H new ATOM 138 N LYS A 39 -4.320 -5.757 2.966 1.00 0.24 N ATOM 139 CA LYS A 39 -4.682 -4.560 3.717 1.00 0.30 C ATOM 140 C LYS A 39 -5.037 -3.423 2.774 1.00 0.34 C ATOM 141 O LYS A 39 -4.340 -3.181 1.795 1.00 0.62 O ATOM 142 CB LYS A 39 -3.557 -4.136 4.658 1.00 0.43 C ATOM 143 CG LYS A 39 -3.599 -4.845 5.999 1.00 1.14 C ATOM 144 CD LYS A 39 -2.468 -4.391 6.901 1.00 1.45 C ATOM 145 CE LYS A 39 -2.655 -4.895 8.322 1.00 2.19 C ATOM 146 NZ LYS A 39 -3.806 -4.241 9.001 1.00 2.95 N ATOM 0 H LYS A 39 -3.356 -5.777 2.633 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.557 -4.799 4.322 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.598 -4.334 4.180 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.615 -3.060 4.821 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -4.555 -4.650 6.485 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -3.533 -5.922 5.845 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -1.519 -4.753 6.507 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -2.417 -3.302 6.903 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -2.809 -5.974 8.306 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -1.745 -4.712 8.894 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -3.731 -4.385 10.028 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.799 -3.222 8.793 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -4.695 -4.658 8.657 1.00 2.95 H new ATOM 160 N ALA A 40 -6.126 -2.735 3.067 1.00 0.27 N ATOM 161 CA ALA A 40 -6.585 -1.651 2.220 1.00 0.30 C ATOM 162 C ALA A 40 -6.771 -0.365 3.015 1.00 0.27 C ATOM 163 O ALA A 40 -7.055 -0.400 4.215 1.00 0.46 O ATOM 164 CB ALA A 40 -7.884 -2.041 1.534 1.00 0.44 C ATOM 0 H ALA A 40 -6.709 -2.909 3.886 1.00 0.27 H new ATOM 0 HA ALA A 40 -5.822 -1.466 1.464 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.221 -1.221 0.900 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -7.720 -2.929 0.923 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.643 -2.254 2.287 1.00 0.44 H new ATOM 170 N PHE A 41 -6.609 0.764 2.342 1.00 0.21 N ATOM 171 CA PHE A 41 -6.776 2.071 2.961 1.00 0.22 C ATOM 172 C PHE A 41 -7.663 2.951 2.092 1.00 0.26 C ATOM 173 O PHE A 41 -7.939 2.624 0.937 1.00 0.40 O ATOM 174 CB PHE A 41 -5.415 2.752 3.161 1.00 0.31 C ATOM 175 CG PHE A 41 -4.531 2.066 4.162 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.707 2.278 5.519 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.527 1.206 3.747 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.900 1.645 6.444 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.715 0.571 4.667 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.890 0.798 6.014 1.00 0.96 C ATOM 0 H PHE A 41 -6.359 0.801 1.354 1.00 0.21 H new ATOM 0 HA PHE A 41 -7.247 1.932 3.934 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.897 2.794 2.203 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.579 3.781 3.481 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -5.485 2.946 5.858 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.377 1.030 2.692 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -4.055 1.809 7.500 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.942 -0.104 4.330 1.00 0.88 H new ATOM 0 HZ PHE A 41 -2.243 0.318 6.733 1.00 0.96 H new ATOM 190 N SER A 42 -8.127 4.048 2.660 1.00 0.32 N ATOM 191 CA SER A 42 -8.891 5.027 1.911 1.00 0.42 C ATOM 192 C SER A 42 -8.054 6.291 1.744 1.00 0.33 C ATOM 193 O SER A 42 -8.478 7.258 1.115 1.00 0.43 O ATOM 194 CB SER A 42 -10.204 5.339 2.635 1.00 0.62 C ATOM 195 OG SER A 42 -11.126 5.996 1.781 1.00 1.65 O ATOM 0 H SER A 42 -7.987 4.284 3.642 1.00 0.32 H new ATOM 0 HA SER A 42 -9.135 4.627 0.927 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.645 4.414 3.005 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.002 5.965 3.504 1.00 0.62 H new ATOM 0 HG SER A 42 -10.660 6.689 1.268 1.00 1.65 H new ATOM 201 N ASP A 43 -6.852 6.266 2.312 1.00 0.22 N ATOM 202 CA ASP A 43 -5.928 7.379 2.204 1.00 0.20 C ATOM 203 C ASP A 43 -4.905 7.080 1.121 1.00 0.16 C ATOM 204 O ASP A 43 -4.113 6.140 1.245 1.00 0.16 O ATOM 205 CB ASP A 43 -5.209 7.613 3.535 1.00 0.26 C ATOM 206 CG ASP A 43 -6.134 8.011 4.664 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.695 7.114 5.321 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.280 9.226 4.916 1.00 1.54 O ATOM 0 H ASP A 43 -6.498 5.478 2.855 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.489 8.278 1.948 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.678 6.703 3.816 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.458 8.392 3.400 1.00 0.26 H new ATOM 213 N PRO A 44 -4.908 7.873 0.042 1.00 0.23 N ATOM 214 CA PRO A 44 -4.018 7.663 -1.104 1.00 0.27 C ATOM 215 C PRO A 44 -2.544 7.729 -0.728 1.00 0.22 C ATOM 216 O PRO A 44 -1.713 7.063 -1.340 1.00 0.26 O ATOM 217 CB PRO A 44 -4.373 8.805 -2.063 1.00 0.38 C ATOM 218 CG PRO A 44 -5.082 9.814 -1.227 1.00 0.52 C ATOM 219 CD PRO A 44 -5.783 9.040 -0.150 1.00 0.33 C ATOM 0 HA PRO A 44 -4.156 6.671 -1.533 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.478 9.230 -2.517 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -5.007 8.453 -2.877 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -4.379 10.529 -0.799 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -5.794 10.384 -1.824 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.884 9.623 0.765 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.788 8.746 -0.453 1.00 0.33 H new ATOM 227 N ALA A 45 -2.220 8.510 0.291 1.00 0.21 N ATOM 228 CA ALA A 45 -0.837 8.679 0.691 1.00 0.24 C ATOM 229 C ALA A 45 -0.456 7.641 1.730 1.00 0.21 C ATOM 230 O ALA A 45 0.713 7.275 1.861 1.00 0.25 O ATOM 231 CB ALA A 45 -0.588 10.076 1.219 1.00 0.35 C ATOM 0 H ALA A 45 -2.893 9.033 0.851 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.211 8.537 -0.190 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.458 10.173 1.511 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.817 10.805 0.442 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.225 10.257 2.085 1.00 0.35 H new ATOM 237 N ALA A 46 -1.446 7.152 2.466 1.00 0.19 N ATOM 238 CA ALA A 46 -1.202 6.104 3.438 1.00 0.24 C ATOM 239 C ALA A 46 -0.902 4.809 2.706 1.00 0.24 C ATOM 240 O ALA A 46 -0.049 4.025 3.117 1.00 0.29 O ATOM 241 CB ALA A 46 -2.398 5.936 4.354 1.00 0.31 C ATOM 0 H ALA A 46 -2.416 7.463 2.407 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.346 6.376 4.056 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.195 5.145 5.076 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.585 6.871 4.883 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.275 5.671 3.763 1.00 0.31 H new ATOM 247 N CYS A 47 -1.606 4.615 1.595 1.00 0.23 N ATOM 248 CA CYS A 47 -1.365 3.485 0.715 1.00 0.31 C ATOM 249 C CYS A 47 -0.086 3.717 -0.088 1.00 0.30 C ATOM 250 O CYS A 47 0.583 2.772 -0.487 1.00 0.39 O ATOM 251 CB CYS A 47 -2.557 3.279 -0.226 1.00 0.39 C ATOM 252 SG CYS A 47 -2.441 1.794 -1.248 1.00 1.02 S ATOM 0 H CYS A 47 -2.354 5.234 1.284 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.244 2.585 1.319 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.470 3.229 0.367 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.647 4.149 -0.877 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.191 1.523 -1.480 1.00 1.02 H new ATOM 258 N LYS A 48 0.259 4.986 -0.295 1.00 0.27 N ATOM 259 CA LYS A 48 1.476 5.341 -1.017 1.00 0.30 C ATOM 260 C LYS A 48 2.702 5.000 -0.174 1.00 0.26 C ATOM 261 O LYS A 48 3.701 4.491 -0.681 1.00 0.31 O ATOM 262 CB LYS A 48 1.478 6.832 -1.386 1.00 0.36 C ATOM 263 CG LYS A 48 2.627 7.221 -2.303 1.00 0.61 C ATOM 264 CD LYS A 48 2.536 8.672 -2.743 1.00 1.43 C ATOM 265 CE LYS A 48 2.821 9.635 -1.603 1.00 1.99 C ATOM 266 NZ LYS A 48 2.770 11.047 -2.062 1.00 2.37 N ATOM 0 H LYS A 48 -0.288 5.785 0.027 1.00 0.27 H new ATOM 0 HA LYS A 48 1.510 4.764 -1.941 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.534 7.081 -1.871 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.533 7.425 -0.473 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.574 7.057 -1.788 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.625 6.575 -3.181 1.00 0.61 H new ATOM 0 HD2 LYS A 48 3.244 8.850 -3.552 1.00 1.43 H new ATOM 0 HD3 LYS A 48 1.541 8.868 -3.142 1.00 1.43 H new ATOM 0 HE2 LYS A 48 2.093 9.483 -0.806 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.804 9.423 -1.182 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 2.969 11.680 -1.261 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.481 11.196 -2.806 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.824 11.255 -2.441 1.00 2.37 H new ATOM 280 N ALA A 49 2.612 5.272 1.121 1.00 0.24 N ATOM 281 CA ALA A 49 3.675 4.904 2.051 1.00 0.25 C ATOM 282 C ALA A 49 3.705 3.391 2.238 1.00 0.23 C ATOM 283 O ALA A 49 4.744 2.796 2.504 1.00 0.23 O ATOM 284 CB ALA A 49 3.481 5.606 3.388 1.00 0.31 C ATOM 0 H ALA A 49 1.817 5.745 1.552 1.00 0.24 H new ATOM 0 HA ALA A 49 4.631 5.223 1.635 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.283 5.320 4.069 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.500 6.686 3.238 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.521 5.316 3.815 1.00 0.31 H new ATOM 290 N HIS A 50 2.542 2.787 2.071 1.00 0.32 N ATOM 291 CA HIS A 50 2.372 1.347 2.191 1.00 0.39 C ATOM 292 C HIS A 50 2.924 0.643 0.942 1.00 0.37 C ATOM 293 O HIS A 50 3.397 -0.497 0.994 1.00 0.43 O ATOM 294 CB HIS A 50 0.876 1.076 2.389 1.00 0.51 C ATOM 295 CG HIS A 50 0.502 -0.317 2.742 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.168 -0.714 4.013 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.308 -1.391 1.948 1.00 0.44 C ATOM 298 CE1 HIS A 50 -0.222 -1.980 3.956 1.00 0.81 C ATOM 299 NE2 HIS A 50 -0.155 -2.448 2.722 1.00 0.58 N ATOM 0 H HIS A 50 1.681 3.285 1.846 1.00 0.32 H new ATOM 0 HA HIS A 50 2.927 0.953 3.042 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.509 1.738 3.173 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.354 1.349 1.472 1.00 0.51 H new ATOM 0 HD2 HIS A 50 0.484 -1.424 0.883 1.00 0.44 H new ATOM 0 HE1 HIS A 50 -0.552 -2.555 4.809 1.00 0.81 H new ATOM 0 HE2 HIS A 50 -0.393 -3.388 2.404 1.00 0.58 H new ATOM 307 N GLU A 51 2.867 1.344 -0.179 1.00 0.40 N ATOM 308 CA GLU A 51 3.400 0.857 -1.425 1.00 0.51 C ATOM 309 C GLU A 51 4.925 0.843 -1.380 1.00 0.34 C ATOM 310 O GLU A 51 5.558 -0.125 -1.799 1.00 0.35 O ATOM 311 CB GLU A 51 2.911 1.759 -2.550 1.00 0.80 C ATOM 312 CG GLU A 51 3.308 1.275 -3.919 1.00 1.63 C ATOM 313 CD GLU A 51 2.822 2.190 -5.024 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.660 2.050 -5.449 1.00 3.27 O ATOM 315 OE2 GLU A 51 3.601 3.056 -5.474 1.00 2.84 O ATOM 0 H GLU A 51 2.446 2.271 -0.242 1.00 0.40 H new ATOM 0 HA GLU A 51 3.059 -0.164 -1.598 1.00 0.51 H new ATOM 0 HB2 GLU A 51 1.825 1.834 -2.500 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.307 2.763 -2.399 1.00 0.80 H new ATOM 0 HG2 GLU A 51 4.394 1.194 -3.971 1.00 1.63 H new ATOM 0 HG3 GLU A 51 2.906 0.274 -4.077 1.00 1.63 H new ATOM 322 N LYS A 52 5.506 1.910 -0.837 1.00 0.31 N ATOM 323 CA LYS A 52 6.960 2.049 -0.787 1.00 0.39 C ATOM 324 C LYS A 52 7.565 1.170 0.310 1.00 0.35 C ATOM 325 O LYS A 52 8.786 1.097 0.463 1.00 0.57 O ATOM 326 CB LYS A 52 7.358 3.513 -0.576 1.00 0.51 C ATOM 327 CG LYS A 52 6.916 4.067 0.759 1.00 0.81 C ATOM 328 CD LYS A 52 7.383 5.500 0.975 1.00 1.63 C ATOM 329 CE LYS A 52 6.834 6.440 -0.088 1.00 2.12 C ATOM 330 NZ LYS A 52 7.180 7.857 0.204 1.00 2.90 N ATOM 0 H LYS A 52 4.994 2.690 -0.426 1.00 0.31 H new ATOM 0 HA LYS A 52 7.357 1.714 -1.745 1.00 0.39 H new ATOM 0 HB2 LYS A 52 8.441 3.603 -0.658 1.00 0.51 H new ATOM 0 HB3 LYS A 52 6.926 4.118 -1.373 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.829 4.028 0.824 1.00 0.81 H new ATOM 0 HG3 LYS A 52 7.305 3.436 1.558 1.00 0.81 H new ATOM 0 HD2 LYS A 52 7.066 5.841 1.960 1.00 1.63 H new ATOM 0 HD3 LYS A 52 8.472 5.533 0.962 1.00 1.63 H new ATOM 0 HE2 LYS A 52 7.233 6.161 -1.063 1.00 2.12 H new ATOM 0 HE3 LYS A 52 5.751 6.333 -0.145 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 6.790 8.470 -0.540 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 6.778 8.130 1.123 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.214 7.963 0.233 1.00 2.90 H new ATOM 344 N THR A 53 6.715 0.520 1.092 1.00 0.24 N ATOM 345 CA THR A 53 7.187 -0.453 2.062 1.00 0.38 C ATOM 346 C THR A 53 7.156 -1.862 1.474 1.00 0.35 C ATOM 347 O THR A 53 7.858 -2.753 1.953 1.00 0.49 O ATOM 348 CB THR A 53 6.397 -0.397 3.383 1.00 0.52 C ATOM 349 OG1 THR A 53 4.992 -0.520 3.140 1.00 0.58 O ATOM 350 CG2 THR A 53 6.675 0.907 4.111 1.00 0.58 C ATOM 0 H THR A 53 5.703 0.648 1.073 1.00 0.24 H new ATOM 0 HA THR A 53 8.219 -0.193 2.297 1.00 0.38 H new ATOM 0 HB THR A 53 6.721 -1.232 4.005 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.839 -0.693 2.188 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.109 0.931 5.042 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.740 0.981 4.331 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.375 1.746 3.483 1.00 0.58 H new ATOM 358 N HIS A 54 6.348 -2.070 0.434 1.00 0.25 N ATOM 359 CA HIS A 54 6.417 -3.322 -0.326 1.00 0.32 C ATOM 360 C HIS A 54 7.483 -3.212 -1.402 1.00 0.38 C ATOM 361 O HIS A 54 8.231 -4.156 -1.657 1.00 0.55 O ATOM 362 CB HIS A 54 5.078 -3.666 -0.972 1.00 0.41 C ATOM 363 CG HIS A 54 4.091 -4.291 -0.039 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.712 -5.611 -0.087 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.355 -3.729 0.944 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.768 -5.801 0.842 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.512 -4.686 1.497 1.00 0.87 N ATOM 0 H HIS A 54 5.651 -1.404 0.102 1.00 0.25 H new ATOM 0 HA HIS A 54 6.670 -4.120 0.372 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.643 -2.757 -1.387 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.253 -4.345 -1.806 1.00 0.41 H new ATOM 0 HD2 HIS A 54 3.412 -2.696 1.253 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.279 -6.745 1.031 1.00 0.81 H new ATOM 0 HE2 HIS A 54 1.838 -4.553 2.251 1.00 0.87 H new ATOM 375 N SER A 55 7.533 -2.052 -2.038 1.00 0.41 N ATOM 376 CA SER A 55 8.595 -1.727 -2.967 1.00 0.54 C ATOM 377 C SER A 55 9.525 -0.707 -2.325 1.00 0.60 C ATOM 378 O SER A 55 9.375 0.497 -2.531 1.00 0.69 O ATOM 379 CB SER A 55 8.016 -1.178 -4.271 1.00 0.68 C ATOM 380 OG SER A 55 7.211 -2.150 -4.918 1.00 1.40 O ATOM 0 H SER A 55 6.839 -1.314 -1.923 1.00 0.41 H new ATOM 0 HA SER A 55 9.158 -2.630 -3.203 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.422 -0.288 -4.063 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.826 -0.873 -4.933 1.00 0.68 H new ATOM 0 HG SER A 55 6.850 -1.776 -5.749 1.00 1.40 H new ATOM 386 N PRO A 56 10.497 -1.180 -1.531 1.00 0.63 N ATOM 387 CA PRO A 56 11.362 -0.308 -0.743 1.00 0.77 C ATOM 388 C PRO A 56 12.280 0.541 -1.610 1.00 0.88 C ATOM 389 O PRO A 56 12.593 0.187 -2.751 1.00 1.01 O ATOM 390 CB PRO A 56 12.183 -1.281 0.107 1.00 0.91 C ATOM 391 CG PRO A 56 12.174 -2.558 -0.654 1.00 0.90 C ATOM 392 CD PRO A 56 10.850 -2.604 -1.364 1.00 0.64 C ATOM 0 HA PRO A 56 10.784 0.406 -0.157 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.200 -0.916 0.254 1.00 0.91 H new ATOM 0 HB3 PRO A 56 11.744 -1.408 1.097 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.000 -2.595 -1.364 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.289 -3.412 0.014 1.00 0.90 H new ATOM 0 HD2 PRO A 56 10.927 -3.113 -2.325 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.100 -3.137 -0.780 1.00 0.64 H new