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 166:sc= -0.273 USER MOD Set 1.2: A 37 CYS SG : rot -69:sc= -2.51! USER MOD Set 1.3: A 50 HIS : no HD1:sc= -1.81 K(o=-7.4,f=-20!) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -2.84 K(o=-7.4,f=-10!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -42:sc= 0.384 USER MOD Single : A 39 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0189) USER MOD Single : A 42 SER OG : rot 180:sc= 0.00211 USER MOD Single : A 47 CYS SG : rot 159:sc= -1.58! USER MOD Single : A 48 LYS NZ :NH3+ 164:sc= -0.072 (180deg=-0.419) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -25:sc= 1.27 USER MOD Single : A 55 SER OG : rot 54:sc= 0.0295 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.820 2.512 -1.531 1.00 0.64 N ATOM 38 CA PHE A 32 -7.694 1.829 -2.133 1.00 0.51 C ATOM 39 C PHE A 32 -7.535 0.471 -1.478 1.00 0.49 C ATOM 40 O PHE A 32 -7.525 0.361 -0.252 1.00 0.67 O ATOM 41 CB PHE A 32 -6.406 2.647 -1.985 1.00 0.47 C ATOM 42 CG PHE A 32 -5.245 2.095 -2.769 1.00 0.76 C ATOM 43 CD1 PHE A 32 -4.439 1.105 -2.231 1.00 1.21 C ATOM 44 CD2 PHE A 32 -4.958 2.568 -4.041 1.00 0.89 C ATOM 45 CE1 PHE A 32 -3.372 0.597 -2.946 1.00 1.69 C ATOM 46 CE2 PHE A 32 -3.892 2.063 -4.760 1.00 1.27 C ATOM 47 CZ PHE A 32 -3.105 1.079 -4.223 1.00 1.68 C ATOM 0 HA PHE A 32 -7.883 1.705 -3.199 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.597 3.670 -2.308 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -6.133 2.691 -0.931 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.647 0.726 -1.241 1.00 1.21 H new ATOM 0 HD2 PHE A 32 -5.576 3.341 -4.475 1.00 0.89 H new ATOM 0 HE1 PHE A 32 -2.747 -0.172 -2.515 1.00 1.69 H new ATOM 0 HE2 PHE A 32 -3.679 2.445 -5.747 1.00 1.27 H new ATOM 0 HZ PHE A 32 -2.278 0.678 -4.790 1.00 1.68 H new ATOM 57 N SER A 33 -7.431 -0.558 -2.291 1.00 0.69 N ATOM 58 CA SER A 33 -7.321 -1.908 -1.786 1.00 0.73 C ATOM 59 C SER A 33 -6.102 -2.597 -2.373 1.00 0.80 C ATOM 60 O SER A 33 -6.140 -3.088 -3.501 1.00 1.06 O ATOM 61 CB SER A 33 -8.581 -2.699 -2.133 1.00 0.83 C ATOM 62 OG SER A 33 -9.746 -1.985 -1.761 1.00 1.39 O ATOM 0 H SER A 33 -7.420 -0.484 -3.308 1.00 0.69 H new ATOM 0 HA SER A 33 -7.211 -1.866 -0.702 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.602 -2.905 -3.203 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.562 -3.662 -1.623 1.00 0.83 H new ATOM 0 HG SER A 33 -10.540 -2.510 -1.994 1.00 1.39 H new ATOM 68 N CYS A 34 -5.023 -2.626 -1.612 1.00 0.68 N ATOM 69 CA CYS A 34 -3.837 -3.361 -2.007 1.00 0.74 C ATOM 70 C CYS A 34 -4.076 -4.839 -1.756 1.00 0.63 C ATOM 71 O CYS A 34 -3.775 -5.352 -0.680 1.00 0.67 O ATOM 72 CB CYS A 34 -2.630 -2.886 -1.206 1.00 0.78 C ATOM 73 SG CYS A 34 -1.077 -3.742 -1.563 1.00 0.93 S ATOM 0 H CYS A 34 -4.944 -2.147 -0.715 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.635 -3.191 -3.065 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.489 -1.821 -1.390 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.852 -2.999 -0.145 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.085 -3.070 -1.058 1.00 0.93 H new ATOM 78 N ARG A 35 -4.622 -5.518 -2.748 1.00 0.74 N ATOM 79 CA ARG A 35 -4.989 -6.918 -2.608 1.00 0.80 C ATOM 80 C ARG A 35 -3.747 -7.803 -2.633 1.00 0.65 C ATOM 81 O ARG A 35 -3.822 -9.005 -2.390 1.00 0.74 O ATOM 82 CB ARG A 35 -5.982 -7.306 -3.707 1.00 1.19 C ATOM 83 CG ARG A 35 -7.255 -6.475 -3.652 1.00 1.95 C ATOM 84 CD ARG A 35 -8.230 -6.828 -4.762 1.00 2.45 C ATOM 85 NE ARG A 35 -9.436 -5.993 -4.699 1.00 3.17 N ATOM 86 CZ ARG A 35 -10.521 -6.179 -5.452 1.00 3.95 C ATOM 87 NH1 ARG A 35 -10.553 -7.155 -6.353 1.00 4.08 N ATOM 88 NH2 ARG A 35 -11.573 -5.377 -5.309 1.00 4.92 N ATOM 0 H ARG A 35 -4.823 -5.121 -3.666 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.475 -7.068 -1.644 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -5.510 -7.180 -4.681 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -6.235 -8.362 -3.609 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -7.740 -6.623 -2.687 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -6.998 -5.418 -3.721 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -7.745 -6.698 -5.730 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -8.508 -7.879 -4.684 1.00 2.45 H new ATOM 0 HE ARG A 35 -9.445 -5.219 -4.035 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -9.745 -7.766 -6.471 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -11.385 -7.293 -6.926 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -11.549 -4.621 -4.624 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -12.404 -5.518 -5.884 1.00 4.92 H new ATOM 102 N GLU A 36 -2.601 -7.186 -2.906 1.00 0.65 N ATOM 103 CA GLU A 36 -1.329 -7.849 -2.843 1.00 0.71 C ATOM 104 C GLU A 36 -1.011 -8.262 -1.405 1.00 0.60 C ATOM 105 O GLU A 36 -0.622 -9.399 -1.150 1.00 0.70 O ATOM 106 CB GLU A 36 -0.287 -6.883 -3.391 1.00 0.98 C ATOM 107 CG GLU A 36 1.134 -7.320 -3.189 1.00 0.90 C ATOM 108 CD GLU A 36 1.445 -8.645 -3.850 1.00 1.75 C ATOM 109 OE1 GLU A 36 1.394 -8.714 -5.094 1.00 2.03 O ATOM 110 OE2 GLU A 36 1.733 -9.621 -3.132 1.00 2.64 O ATOM 0 H GLU A 36 -2.543 -6.205 -3.178 1.00 0.65 H new ATOM 0 HA GLU A 36 -1.336 -8.763 -3.437 1.00 0.71 H new ATOM 0 HB2 GLU A 36 -0.463 -6.745 -4.458 1.00 0.98 H new ATOM 0 HB3 GLU A 36 -0.426 -5.911 -2.917 1.00 0.98 H new ATOM 0 HG2 GLU A 36 1.803 -6.556 -3.586 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.336 -7.397 -2.121 1.00 0.90 H new ATOM 117 N CYS A 37 -1.191 -7.340 -0.461 1.00 0.52 N ATOM 118 CA CYS A 37 -0.968 -7.660 0.946 1.00 0.55 C ATOM 119 C CYS A 37 -2.302 -7.749 1.684 1.00 0.43 C ATOM 120 O CYS A 37 -2.355 -8.050 2.878 1.00 0.52 O ATOM 121 CB CYS A 37 -0.058 -6.623 1.608 1.00 0.69 C ATOM 122 SG CYS A 37 -0.789 -4.984 1.806 1.00 0.89 S ATOM 0 H CYS A 37 -1.486 -6.380 -0.641 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.470 -8.628 1.001 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.237 -6.994 2.590 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.852 -6.529 1.016 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.940 -4.432 0.639 1.00 0.89 H new ATOM 127 N SER A 38 -3.366 -7.468 0.940 1.00 0.37 N ATOM 128 CA SER A 38 -4.743 -7.517 1.430 1.00 0.40 C ATOM 129 C SER A 38 -5.003 -6.404 2.449 1.00 0.32 C ATOM 130 O SER A 38 -5.961 -6.466 3.221 1.00 0.45 O ATOM 131 CB SER A 38 -5.071 -8.896 2.023 1.00 0.59 C ATOM 132 OG SER A 38 -6.467 -9.054 2.232 1.00 1.35 O ATOM 0 H SER A 38 -3.297 -7.194 -0.040 1.00 0.37 H new ATOM 0 HA SER A 38 -5.406 -7.354 0.580 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.712 -9.676 1.352 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.544 -9.021 2.969 1.00 0.59 H new ATOM 0 HG SER A 38 -6.838 -8.226 2.602 1.00 1.35 H new ATOM 138 N LYS A 39 -4.157 -5.380 2.439 1.00 0.24 N ATOM 139 CA LYS A 39 -4.349 -4.233 3.313 1.00 0.30 C ATOM 140 C LYS A 39 -4.955 -3.079 2.528 1.00 0.34 C ATOM 141 O LYS A 39 -4.389 -2.628 1.529 1.00 0.62 O ATOM 142 CB LYS A 39 -3.032 -3.799 3.968 1.00 0.43 C ATOM 143 CG LYS A 39 -2.476 -4.811 4.960 1.00 1.14 C ATOM 144 CD LYS A 39 -1.277 -4.247 5.704 1.00 1.45 C ATOM 145 CE LYS A 39 -0.771 -5.201 6.773 1.00 2.19 C ATOM 146 NZ LYS A 39 -0.219 -6.456 6.197 1.00 2.95 N ATOM 0 H LYS A 39 -3.335 -5.322 1.837 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.033 -4.525 4.109 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.290 -3.623 3.189 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.188 -2.850 4.480 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -3.252 -5.090 5.673 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -2.186 -5.720 4.433 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -0.476 -4.039 4.995 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -1.550 -3.298 6.165 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -0.000 -4.705 7.363 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -1.586 -5.445 7.454 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 0.159 -7.052 6.961 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -0.973 -6.970 5.698 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 0.543 -6.225 5.528 1.00 2.95 H new ATOM 160 N ALA A 40 -6.117 -2.625 2.964 1.00 0.27 N ATOM 161 CA ALA A 40 -6.803 -1.530 2.303 1.00 0.30 C ATOM 162 C ALA A 40 -6.685 -0.253 3.121 1.00 0.27 C ATOM 163 O ALA A 40 -6.600 -0.299 4.352 1.00 0.46 O ATOM 164 CB ALA A 40 -8.262 -1.879 2.079 1.00 0.44 C ATOM 0 H ALA A 40 -6.607 -3.000 3.777 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.331 -1.364 1.334 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.763 -1.048 1.582 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.331 -2.770 1.455 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.742 -2.071 3.039 1.00 0.44 H new ATOM 170 N PHE A 41 -6.681 0.883 2.434 1.00 0.21 N ATOM 171 CA PHE A 41 -6.562 2.181 3.090 1.00 0.22 C ATOM 172 C PHE A 41 -7.516 3.185 2.467 1.00 0.26 C ATOM 173 O PHE A 41 -7.827 3.113 1.275 1.00 0.40 O ATOM 174 CB PHE A 41 -5.127 2.712 3.004 1.00 0.31 C ATOM 175 CG PHE A 41 -4.132 1.914 3.802 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.961 2.147 5.157 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.369 0.931 3.194 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.049 1.415 5.889 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.454 0.195 3.922 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.295 0.446 5.281 1.00 0.96 C ATOM 0 H PHE A 41 -6.759 0.932 1.418 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.822 2.046 4.140 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.816 2.722 1.959 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.111 3.745 3.351 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.548 2.910 5.646 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.491 0.738 2.138 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.929 1.607 6.945 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.866 -0.571 3.439 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.578 -0.122 5.856 1.00 0.96 H new ATOM 190 N SER A 42 -7.993 4.106 3.287 1.00 0.32 N ATOM 191 CA SER A 42 -8.894 5.148 2.826 1.00 0.42 C ATOM 192 C SER A 42 -8.115 6.358 2.319 1.00 0.33 C ATOM 193 O SER A 42 -8.666 7.218 1.629 1.00 0.43 O ATOM 194 CB SER A 42 -9.847 5.552 3.954 1.00 0.62 C ATOM 195 OG SER A 42 -9.133 5.906 5.129 1.00 1.65 O ATOM 0 H SER A 42 -7.770 4.153 4.281 1.00 0.32 H new ATOM 0 HA SER A 42 -9.480 4.757 1.994 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.461 6.393 3.631 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.526 4.728 4.173 1.00 0.62 H new ATOM 0 HG SER A 42 -9.766 6.161 5.832 1.00 1.65 H new ATOM 201 N ASP A 43 -6.830 6.414 2.650 1.00 0.22 N ATOM 202 CA ASP A 43 -5.983 7.525 2.224 1.00 0.20 C ATOM 203 C ASP A 43 -5.021 7.061 1.140 1.00 0.16 C ATOM 204 O ASP A 43 -4.197 6.176 1.370 1.00 0.16 O ATOM 205 CB ASP A 43 -5.194 8.104 3.400 1.00 0.26 C ATOM 206 CG ASP A 43 -6.078 8.693 4.477 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.744 9.720 4.221 1.00 1.54 O ATOM 208 OD2 ASP A 43 -6.102 8.139 5.595 1.00 1.28 O ATOM 0 H ASP A 43 -6.352 5.707 3.209 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.630 8.308 1.828 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.575 7.320 3.835 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.518 8.876 3.031 1.00 0.26 H new ATOM 213 N PRO A 44 -5.122 7.662 -0.056 1.00 0.23 N ATOM 214 CA PRO A 44 -4.327 7.273 -1.231 1.00 0.27 C ATOM 215 C PRO A 44 -2.819 7.397 -1.021 1.00 0.22 C ATOM 216 O PRO A 44 -2.043 6.667 -1.637 1.00 0.26 O ATOM 217 CB PRO A 44 -4.792 8.242 -2.323 1.00 0.38 C ATOM 218 CG PRO A 44 -6.120 8.730 -1.861 1.00 0.52 C ATOM 219 CD PRO A 44 -6.038 8.771 -0.365 1.00 0.33 C ATOM 0 HA PRO A 44 -4.481 6.221 -1.471 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -4.089 9.066 -2.446 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.869 7.742 -3.289 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -6.338 9.717 -2.269 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.918 8.065 -2.191 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.652 9.726 -0.008 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -7.015 8.629 0.097 1.00 0.33 H new ATOM 227 N ALA A 45 -2.394 8.313 -0.162 1.00 0.21 N ATOM 228 CA ALA A 45 -0.974 8.482 0.094 1.00 0.24 C ATOM 229 C ALA A 45 -0.532 7.604 1.251 1.00 0.21 C ATOM 230 O ALA A 45 0.642 7.258 1.371 1.00 0.25 O ATOM 231 CB ALA A 45 -0.631 9.933 0.362 1.00 0.35 C ATOM 0 H ALA A 45 -3.003 8.941 0.362 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.434 8.173 -0.801 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.439 10.025 0.550 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.901 10.537 -0.505 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.184 10.283 1.234 1.00 0.35 H new ATOM 237 N ALA A 46 -1.481 7.231 2.092 1.00 0.19 N ATOM 238 CA ALA A 46 -1.201 6.343 3.203 1.00 0.24 C ATOM 239 C ALA A 46 -0.891 4.953 2.679 1.00 0.24 C ATOM 240 O ALA A 46 0.055 4.303 3.122 1.00 0.29 O ATOM 241 CB ALA A 46 -2.379 6.308 4.157 1.00 0.31 C ATOM 0 H ALA A 46 -2.454 7.531 2.025 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.334 6.713 3.750 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.155 5.637 4.987 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.566 7.311 4.541 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.264 5.951 3.630 1.00 0.31 H new ATOM 247 N CYS A 47 -1.685 4.511 1.712 1.00 0.23 N ATOM 248 CA CYS A 47 -1.436 3.243 1.053 1.00 0.31 C ATOM 249 C CYS A 47 -0.212 3.348 0.164 1.00 0.30 C ATOM 250 O CYS A 47 0.500 2.374 -0.038 1.00 0.39 O ATOM 251 CB CYS A 47 -2.650 2.820 0.236 1.00 0.39 C ATOM 252 SG CYS A 47 -3.300 4.104 -0.855 1.00 1.02 S ATOM 0 H CYS A 47 -2.504 5.013 1.370 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.252 2.485 1.814 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -2.383 1.951 -0.365 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -3.440 2.506 0.918 1.00 0.39 H new ATOM 0 HG CYS A 47 -4.002 3.555 -1.801 1.00 1.02 H new ATOM 258 N LYS A 48 0.037 4.549 -0.339 1.00 0.27 N ATOM 259 CA LYS A 48 1.189 4.806 -1.193 1.00 0.30 C ATOM 260 C LYS A 48 2.471 4.638 -0.387 1.00 0.26 C ATOM 261 O LYS A 48 3.425 4.014 -0.847 1.00 0.31 O ATOM 262 CB LYS A 48 1.083 6.221 -1.794 1.00 0.36 C ATOM 263 CG LYS A 48 2.114 6.545 -2.874 1.00 0.61 C ATOM 264 CD LYS A 48 3.440 6.999 -2.283 1.00 1.43 C ATOM 265 CE LYS A 48 4.423 7.426 -3.362 1.00 1.99 C ATOM 266 NZ LYS A 48 3.892 8.540 -4.186 1.00 2.37 N ATOM 0 H LYS A 48 -0.548 5.367 -0.169 1.00 0.27 H new ATOM 0 HA LYS A 48 1.210 4.090 -2.015 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.086 6.346 -2.216 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.182 6.949 -0.989 1.00 0.36 H new ATOM 0 HG2 LYS A 48 2.277 5.664 -3.495 1.00 0.61 H new ATOM 0 HG3 LYS A 48 1.722 7.326 -3.526 1.00 0.61 H new ATOM 0 HD2 LYS A 48 3.268 7.830 -1.599 1.00 1.43 H new ATOM 0 HD3 LYS A 48 3.873 6.188 -1.697 1.00 1.43 H new ATOM 0 HE2 LYS A 48 5.360 7.733 -2.898 1.00 1.99 H new ATOM 0 HE3 LYS A 48 4.649 6.575 -4.005 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 4.670 8.980 -4.718 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.182 8.172 -4.851 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.451 9.250 -3.567 1.00 2.37 H new ATOM 280 N ALA A 49 2.475 5.170 0.832 1.00 0.24 N ATOM 281 CA ALA A 49 3.628 5.031 1.719 1.00 0.25 C ATOM 282 C ALA A 49 3.801 3.571 2.127 1.00 0.23 C ATOM 283 O ALA A 49 4.920 3.076 2.292 1.00 0.23 O ATOM 284 CB ALA A 49 3.474 5.917 2.946 1.00 0.31 C ATOM 0 H ALA A 49 1.698 5.699 1.227 1.00 0.24 H new ATOM 0 HA ALA A 49 4.521 5.352 1.182 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.343 5.798 3.592 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.393 6.959 2.635 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.575 5.630 3.491 1.00 0.31 H new ATOM 290 N HIS A 50 2.677 2.888 2.273 1.00 0.32 N ATOM 291 CA HIS A 50 2.665 1.471 2.589 1.00 0.39 C ATOM 292 C HIS A 50 3.195 0.643 1.416 1.00 0.37 C ATOM 293 O HIS A 50 3.957 -0.298 1.604 1.00 0.43 O ATOM 294 CB HIS A 50 1.238 1.048 2.972 1.00 0.51 C ATOM 295 CG HIS A 50 0.996 -0.422 2.884 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.319 -1.323 3.870 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.487 -1.145 1.864 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.012 -2.545 3.423 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.501 -2.491 2.201 1.00 0.58 N ATOM 0 H HIS A 50 1.749 3.301 2.176 1.00 0.32 H new ATOM 0 HA HIS A 50 3.326 1.287 3.436 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.033 1.379 3.990 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.531 1.562 2.321 1.00 0.51 H new ATOM 0 HD2 HIS A 50 0.125 -0.739 0.931 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.161 -3.456 3.984 1.00 0.81 H new ATOM 0 HE2 HIS A 50 0.185 -3.274 1.629 1.00 0.58 H new ATOM 307 N GLU A 51 2.800 0.989 0.210 1.00 0.40 N ATOM 308 CA GLU A 51 3.284 0.289 -0.970 1.00 0.51 C ATOM 309 C GLU A 51 4.771 0.543 -1.164 1.00 0.34 C ATOM 310 O GLU A 51 5.490 -0.264 -1.758 1.00 0.35 O ATOM 311 CB GLU A 51 2.485 0.724 -2.185 1.00 0.80 C ATOM 312 CG GLU A 51 1.044 0.261 -2.125 1.00 1.63 C ATOM 313 CD GLU A 51 0.921 -1.248 -1.987 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.041 -1.944 -3.011 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.714 -1.751 -0.847 1.00 3.27 O ATOM 0 H GLU A 51 2.147 1.748 0.016 1.00 0.40 H new ATOM 0 HA GLU A 51 3.148 -0.784 -0.836 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.512 1.811 -2.264 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.954 0.328 -3.086 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.547 0.741 -1.282 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.525 0.583 -3.027 1.00 1.63 H new ATOM 322 N LYS A 52 5.228 1.659 -0.634 1.00 0.31 N ATOM 323 CA LYS A 52 6.651 1.953 -0.610 1.00 0.39 C ATOM 324 C LYS A 52 7.388 1.061 0.392 1.00 0.35 C ATOM 325 O LYS A 52 8.609 0.979 0.362 1.00 0.57 O ATOM 326 CB LYS A 52 6.916 3.426 -0.301 1.00 0.51 C ATOM 327 CG LYS A 52 6.462 4.369 -1.403 1.00 0.81 C ATOM 328 CD LYS A 52 7.201 5.694 -1.339 1.00 1.63 C ATOM 329 CE LYS A 52 8.690 5.497 -1.571 1.00 2.12 C ATOM 330 NZ LYS A 52 9.427 6.783 -1.600 1.00 2.90 N ATOM 0 H LYS A 52 4.638 2.378 -0.214 1.00 0.31 H new ATOM 0 HA LYS A 52 7.036 1.741 -1.607 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.407 3.692 0.626 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.983 3.567 -0.130 1.00 0.51 H new ATOM 0 HG2 LYS A 52 6.630 3.904 -2.374 1.00 0.81 H new ATOM 0 HG3 LYS A 52 5.390 4.544 -1.315 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.799 6.375 -2.089 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.039 6.159 -0.366 1.00 1.63 H new ATOM 0 HE2 LYS A 52 9.098 4.864 -0.783 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.843 4.971 -2.514 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 10.438 6.600 -1.761 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 9.057 7.378 -2.368 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 9.304 7.274 -0.692 1.00 2.90 H new ATOM 344 N THR A 53 6.659 0.395 1.288 1.00 0.24 N ATOM 345 CA THR A 53 7.300 -0.583 2.164 1.00 0.38 C ATOM 346 C THR A 53 7.341 -1.943 1.472 1.00 0.35 C ATOM 347 O THR A 53 8.147 -2.806 1.820 1.00 0.49 O ATOM 348 CB THR A 53 6.624 -0.709 3.553 1.00 0.52 C ATOM 349 OG1 THR A 53 5.327 -1.307 3.449 1.00 0.58 O ATOM 350 CG2 THR A 53 6.502 0.654 4.216 1.00 0.58 C ATOM 0 H THR A 53 5.655 0.509 1.424 1.00 0.24 H new ATOM 0 HA THR A 53 8.311 -0.222 2.351 1.00 0.38 H new ATOM 0 HB THR A 53 7.256 -1.353 4.165 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.969 -1.158 2.549 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.025 0.544 5.190 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.494 1.086 4.345 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.899 1.311 3.589 1.00 0.58 H new ATOM 358 N HIS A 54 6.462 -2.123 0.478 1.00 0.25 N ATOM 359 CA HIS A 54 6.549 -3.277 -0.418 1.00 0.32 C ATOM 360 C HIS A 54 7.873 -3.226 -1.174 1.00 0.38 C ATOM 361 O HIS A 54 8.477 -4.255 -1.470 1.00 0.55 O ATOM 362 CB HIS A 54 5.393 -3.308 -1.431 1.00 0.41 C ATOM 363 CG HIS A 54 4.097 -3.829 -0.898 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.612 -5.096 -1.161 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.157 -3.221 -0.132 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.413 -5.213 -0.564 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.105 -4.108 0.071 1.00 0.87 N ATOM 0 H HIS A 54 5.689 -1.488 0.277 1.00 0.25 H new ATOM 0 HA HIS A 54 6.485 -4.178 0.192 1.00 0.32 H new ATOM 0 HB2 HIS A 54 5.233 -2.298 -1.808 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.692 -3.922 -2.281 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.081 -5.816 -1.711 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.216 -2.215 0.256 1.00 1.00 H new ATOM 0 HE1 HIS A 54 1.790 -6.095 -0.602 1.00 0.81 H new ATOM 375 N SER A 55 8.310 -2.010 -1.475 1.00 0.41 N ATOM 376 CA SER A 55 9.600 -1.783 -2.106 1.00 0.54 C ATOM 377 C SER A 55 10.507 -0.993 -1.157 1.00 0.60 C ATOM 378 O SER A 55 10.668 0.219 -1.307 1.00 0.69 O ATOM 379 CB SER A 55 9.405 -1.040 -3.432 1.00 0.68 C ATOM 380 OG SER A 55 8.482 0.032 -3.288 1.00 1.40 O ATOM 0 H SER A 55 7.781 -1.158 -1.289 1.00 0.41 H new ATOM 0 HA SER A 55 10.078 -2.739 -2.319 1.00 0.54 H new ATOM 0 HB2 SER A 55 10.363 -0.654 -3.781 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.045 -1.734 -4.192 1.00 0.68 H new ATOM 0 HG SER A 55 8.768 0.613 -2.552 1.00 1.40 H new ATOM 386 N PRO A 56 11.114 -1.692 -0.173 1.00 0.63 N ATOM 387 CA PRO A 56 11.854 -1.080 0.941 1.00 0.77 C ATOM 388 C PRO A 56 12.809 0.032 0.514 1.00 0.88 C ATOM 389 O PRO A 56 13.584 -0.117 -0.435 1.00 1.01 O ATOM 390 CB PRO A 56 12.650 -2.251 1.544 1.00 0.91 C ATOM 391 CG PRO A 56 12.443 -3.408 0.624 1.00 0.90 C ATOM 392 CD PRO A 56 11.145 -3.154 -0.079 1.00 0.64 C ATOM 0 HA PRO A 56 11.166 -0.597 1.635 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.708 -2.002 1.626 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.299 -2.484 2.549 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.263 -3.490 -0.090 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.409 -4.346 1.179 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.117 -3.624 -1.062 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.296 -3.542 0.484 1.00 0.64 H new