USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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 20 SER OG : rot -110:sc= -0.996 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 147:sc= 0.049 (180deg=-0.152) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc=9.66e-05 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -129:sc= -0.104 (180deg=-2.17!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0688 X(o=-0.069,f=-0.023) USER MOD Single : A 23 SER OG : rot -37:sc= 0.261 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.695 0.371 -0.257 1.00 54.54 N ATOM 2 CA GLU A 1 2.269 -0.160 -1.488 1.00 4.42 C ATOM 3 C GLU A 1 3.691 -0.663 -1.251 1.00 54.24 C ATOM 4 O GLU A 1 4.290 -0.398 -0.209 1.00 33.34 O ATOM 5 CB GLU A 1 2.271 0.912 -2.580 1.00 61.22 C ATOM 6 CG GLU A 1 2.858 2.239 -2.130 1.00 51.01 C ATOM 7 CD GLU A 1 3.351 3.082 -3.290 1.00 25.01 C ATOM 8 OE1 GLU A 1 2.809 2.931 -4.405 1.00 4.10 O ATOM 9 OE2 GLU A 1 4.279 3.892 -3.083 1.00 62.31 O ATOM 0 H1 GLU A 1 1.053 1.157 -0.484 1.00 54.54 H new ATOM 0 H2 GLU A 1 1.165 -0.379 0.230 1.00 54.54 H new ATOM 0 H3 GLU A 1 2.457 0.714 0.362 1.00 54.54 H new ATOM 0 HA GLU A 1 1.654 -0.999 -1.814 1.00 4.42 H new ATOM 0 HB2 GLU A 1 2.838 0.545 -3.436 1.00 61.22 H new ATOM 0 HB3 GLU A 1 1.248 1.074 -2.920 1.00 61.22 H new ATOM 0 HG2 GLU A 1 2.103 2.797 -1.576 1.00 51.01 H new ATOM 0 HG3 GLU A 1 3.684 2.053 -1.444 1.00 51.01 H new ATOM 16 N CYS A 2 4.224 -1.390 -2.227 1.00 62.20 N ATOM 17 CA CYS A 2 5.574 -1.932 -2.127 1.00 32.31 C ATOM 18 C CYS A 2 6.575 -1.035 -2.848 1.00 43.04 C ATOM 19 O CYS A 2 6.247 -0.402 -3.852 1.00 33.11 O ATOM 20 CB CYS A 2 5.623 -3.345 -2.713 1.00 5.32 C ATOM 21 SG CYS A 2 4.312 -4.451 -2.099 1.00 45.31 S ATOM 0 H CYS A 2 3.742 -1.618 -3.096 1.00 62.20 H new ATOM 0 HA CYS A 2 5.845 -1.974 -1.072 1.00 32.31 H new ATOM 0 HB2 CYS A 2 5.549 -3.279 -3.799 1.00 5.32 H new ATOM 0 HB3 CYS A 2 6.593 -3.788 -2.486 1.00 5.32 H new ATOM 26 N ARG A 3 7.798 -0.986 -2.330 1.00 0.11 N ATOM 27 CA ARG A 3 8.847 -0.166 -2.924 1.00 23.04 C ATOM 28 C ARG A 3 10.168 -0.928 -2.976 1.00 62.04 C ATOM 29 O ARG A 3 10.282 -2.031 -2.441 1.00 42.02 O ATOM 30 CB ARG A 3 9.024 1.128 -2.128 1.00 3.35 C ATOM 31 CG ARG A 3 7.712 1.763 -1.697 1.00 40.13 C ATOM 32 CD ARG A 3 7.752 3.277 -1.839 1.00 64.42 C ATOM 33 NE ARG A 3 6.782 3.934 -0.969 1.00 14.15 N ATOM 34 CZ ARG A 3 6.648 5.253 -0.880 1.00 63.22 C ATOM 35 NH1 ARG A 3 7.420 6.050 -1.606 1.00 13.41 N ATOM 36 NH2 ARG A 3 5.742 5.776 -0.065 1.00 14.11 N ATOM 0 H ARG A 3 8.087 -1.504 -1.500 1.00 0.11 H new ATOM 0 HA ARG A 3 8.548 0.080 -3.943 1.00 23.04 H new ATOM 0 HB2 ARG A 3 9.625 0.921 -1.243 1.00 3.35 H new ATOM 0 HB3 ARG A 3 9.582 1.843 -2.732 1.00 3.35 H new ATOM 0 HG2 ARG A 3 6.897 1.361 -2.299 1.00 40.13 H new ATOM 0 HG3 ARG A 3 7.502 1.499 -0.660 1.00 40.13 H new ATOM 0 HD2 ARG A 3 8.753 3.637 -1.602 1.00 64.42 H new ATOM 0 HD3 ARG A 3 7.552 3.549 -2.875 1.00 64.42 H new ATOM 0 HE ARG A 3 6.173 3.348 -0.398 1.00 14.15 H new ATOM 0 HH11 ARG A 3 8.118 5.651 -2.234 1.00 13.41 H new ATOM 0 HH12 ARG A 3 7.316 7.062 -1.537 1.00 13.41 H new ATOM 0 HH21 ARG A 3 5.147 5.166 0.495 1.00 14.11 H new ATOM 0 HH22 ARG A 3 5.640 6.789 0.002 1.00 14.11 H new ATOM 50 N TYR A 4 11.163 -0.333 -3.625 1.00 52.23 N ATOM 51 CA TYR A 4 12.475 -0.956 -3.751 1.00 32.42 C ATOM 52 C TYR A 4 13.390 -0.536 -2.605 1.00 13.13 C ATOM 53 O TYR A 4 12.970 0.167 -1.685 1.00 15.32 O ATOM 54 CB TYR A 4 13.113 -0.585 -5.090 1.00 42.13 C ATOM 55 CG TYR A 4 12.771 0.812 -5.557 1.00 43.02 C ATOM 56 CD1 TYR A 4 13.506 1.909 -5.126 1.00 11.53 C ATOM 57 CD2 TYR A 4 11.714 1.034 -6.431 1.00 40.11 C ATOM 58 CE1 TYR A 4 13.196 3.187 -5.549 1.00 45.42 C ATOM 59 CE2 TYR A 4 11.398 2.308 -6.861 1.00 43.51 C ATOM 60 CZ TYR A 4 12.142 3.382 -6.417 1.00 21.20 C ATOM 61 OH TYR A 4 11.832 4.653 -6.842 1.00 54.13 O ATOM 0 H TYR A 4 11.086 0.581 -4.072 1.00 52.23 H new ATOM 0 HA TYR A 4 12.341 -2.037 -3.707 1.00 32.42 H new ATOM 0 HB2 TYR A 4 14.196 -0.676 -5.005 1.00 42.13 H new ATOM 0 HB3 TYR A 4 12.792 -1.301 -5.847 1.00 42.13 H new ATOM 0 HD1 TYR A 4 14.334 1.760 -4.449 1.00 11.53 H new ATOM 0 HD2 TYR A 4 11.129 0.196 -6.780 1.00 40.11 H new ATOM 0 HE1 TYR A 4 13.776 4.029 -5.202 1.00 45.42 H new ATOM 0 HE2 TYR A 4 10.573 2.463 -7.541 1.00 43.51 H new ATOM 0 HH TYR A 4 11.065 4.616 -7.450 1.00 54.13 H new ATOM 71 N LEU A 5 14.643 -0.971 -2.667 1.00 63.12 N ATOM 72 CA LEU A 5 15.620 -0.640 -1.636 1.00 24.33 C ATOM 73 C LEU A 5 15.651 0.863 -1.377 1.00 23.42 C ATOM 74 O LEU A 5 15.595 1.307 -0.230 1.00 22.11 O ATOM 75 CB LEU A 5 17.011 -1.127 -2.048 1.00 32.25 C ATOM 76 CG LEU A 5 18.013 -1.336 -0.911 1.00 53.14 C ATOM 77 CD1 LEU A 5 19.215 -2.129 -1.399 1.00 61.01 C ATOM 78 CD2 LEU A 5 18.452 0.002 -0.335 1.00 41.34 C ATOM 0 H LEU A 5 15.007 -1.554 -3.421 1.00 63.12 H new ATOM 0 HA LEU A 5 15.324 -1.143 -0.715 1.00 24.33 H new ATOM 0 HB2 LEU A 5 16.900 -2.069 -2.585 1.00 32.25 H new ATOM 0 HB3 LEU A 5 17.433 -0.407 -2.750 1.00 32.25 H new ATOM 0 HG LEU A 5 17.524 -1.906 -0.121 1.00 53.14 H new ATOM 0 HD11 LEU A 5 19.917 -2.268 -0.577 1.00 61.01 H new ATOM 0 HD12 LEU A 5 18.885 -3.102 -1.763 1.00 61.01 H new ATOM 0 HD13 LEU A 5 19.705 -1.586 -2.207 1.00 61.01 H new ATOM 0 HD21 LEU A 5 19.165 -0.166 0.473 1.00 41.34 H new ATOM 0 HD22 LEU A 5 18.923 0.598 -1.117 1.00 41.34 H new ATOM 0 HD23 LEU A 5 17.583 0.534 0.052 1.00 41.34 H new ATOM 90 N PHE A 6 15.739 1.641 -2.450 1.00 72.03 N ATOM 91 CA PHE A 6 15.776 3.095 -2.340 1.00 32.53 C ATOM 92 C PHE A 6 14.380 3.656 -2.085 1.00 1.22 C ATOM 93 O PHE A 6 14.221 4.836 -1.774 1.00 30.23 O ATOM 94 CB PHE A 6 16.361 3.709 -3.613 1.00 14.41 C ATOM 95 CG PHE A 6 17.734 3.202 -3.948 1.00 30.24 C ATOM 96 CD1 PHE A 6 18.852 3.716 -3.310 1.00 55.34 C ATOM 97 CD2 PHE A 6 17.907 2.210 -4.900 1.00 4.40 C ATOM 98 CE1 PHE A 6 20.117 3.251 -3.616 1.00 12.22 C ATOM 99 CE2 PHE A 6 19.170 1.741 -5.209 1.00 41.12 C ATOM 100 CZ PHE A 6 20.276 2.263 -4.567 1.00 62.13 C ATOM 0 H PHE A 6 15.786 1.289 -3.406 1.00 72.03 H new ATOM 0 HA PHE A 6 16.413 3.355 -1.494 1.00 32.53 H new ATOM 0 HB2 PHE A 6 15.692 3.500 -4.448 1.00 14.41 H new ATOM 0 HB3 PHE A 6 16.400 4.792 -3.499 1.00 14.41 H new ATOM 0 HD1 PHE A 6 18.733 4.489 -2.565 1.00 55.34 H new ATOM 0 HD2 PHE A 6 17.046 1.799 -5.406 1.00 4.40 H new ATOM 0 HE1 PHE A 6 20.980 3.660 -3.112 1.00 12.22 H new ATOM 0 HE2 PHE A 6 19.292 0.967 -5.952 1.00 41.12 H new ATOM 0 HZ PHE A 6 21.264 1.899 -4.809 1.00 62.13 H new ATOM 110 N GLY A 7 13.371 2.801 -2.220 1.00 13.31 N ATOM 111 CA GLY A 7 12.001 3.230 -2.002 1.00 24.23 C ATOM 112 C GLY A 7 11.816 3.918 -0.664 1.00 55.21 C ATOM 113 O GLY A 7 11.580 5.124 -0.606 1.00 44.31 O ATOM 0 H GLY A 7 13.477 1.819 -2.476 1.00 13.31 H new ATOM 0 HA2 GLY A 7 11.705 3.910 -2.801 1.00 24.23 H new ATOM 0 HA3 GLY A 7 11.339 2.366 -2.057 1.00 24.23 H new ATOM 117 N GLY A 8 11.920 3.149 0.415 1.00 34.25 N ATOM 118 CA GLY A 8 11.757 3.709 1.744 1.00 14.22 C ATOM 119 C GLY A 8 10.446 3.302 2.388 1.00 2.33 C ATOM 120 O GLY A 8 9.384 3.411 1.775 1.00 61.12 O ATOM 0 H GLY A 8 12.114 2.148 0.393 1.00 34.25 H new ATOM 0 HA2 GLY A 8 12.584 3.385 2.375 1.00 14.22 H new ATOM 0 HA3 GLY A 8 11.807 4.796 1.685 1.00 14.22 H new ATOM 124 N CYS A 9 10.520 2.831 3.628 1.00 33.44 N ATOM 125 CA CYS A 9 9.331 2.403 4.356 1.00 10.43 C ATOM 126 C CYS A 9 9.568 2.455 5.863 1.00 71.21 C ATOM 127 O CYS A 9 10.650 2.823 6.319 1.00 23.23 O ATOM 128 CB CYS A 9 8.934 0.986 3.939 1.00 20.14 C ATOM 129 SG CYS A 9 10.332 -0.178 3.836 1.00 50.54 S ATOM 0 H CYS A 9 11.391 2.736 4.150 1.00 33.44 H new ATOM 0 HA CYS A 9 8.519 3.087 4.110 1.00 10.43 H new ATOM 0 HB2 CYS A 9 8.205 0.600 4.652 1.00 20.14 H new ATOM 0 HB3 CYS A 9 8.439 1.029 2.969 1.00 20.14 H new ATOM 134 N SER A 10 8.548 2.083 6.630 1.00 70.22 N ATOM 135 CA SER A 10 8.643 2.090 8.085 1.00 64.41 C ATOM 136 C SER A 10 8.629 0.667 8.637 1.00 54.31 C ATOM 137 O SER A 10 9.128 0.409 9.732 1.00 44.42 O ATOM 138 CB SER A 10 7.492 2.895 8.689 1.00 55.22 C ATOM 139 OG SER A 10 7.460 2.761 10.099 1.00 34.32 O ATOM 0 H SER A 10 7.646 1.773 6.268 1.00 70.22 H new ATOM 0 HA SER A 10 9.588 2.559 8.360 1.00 64.41 H new ATOM 0 HB2 SER A 10 7.601 3.946 8.423 1.00 55.22 H new ATOM 0 HB3 SER A 10 6.546 2.556 8.267 1.00 55.22 H new ATOM 0 HG SER A 10 6.716 3.286 10.461 1.00 34.32 H new ATOM 145 N SER A 11 8.051 -0.252 7.870 1.00 23.32 N ATOM 146 CA SER A 11 7.967 -1.648 8.283 1.00 61.31 C ATOM 147 C SER A 11 8.426 -2.575 7.161 1.00 75.10 C ATOM 148 O SER A 11 8.512 -2.171 6.001 1.00 55.21 O ATOM 149 CB SER A 11 6.535 -1.995 8.693 1.00 33.31 C ATOM 150 OG SER A 11 6.097 -1.174 9.762 1.00 23.31 O ATOM 0 H SER A 11 7.634 -0.055 6.960 1.00 23.32 H new ATOM 0 HA SER A 11 8.627 -1.788 9.139 1.00 61.31 H new ATOM 0 HB2 SER A 11 5.869 -1.871 7.839 1.00 33.31 H new ATOM 0 HB3 SER A 11 6.482 -3.043 8.990 1.00 33.31 H new ATOM 0 HG SER A 11 5.178 -1.415 10.004 1.00 23.31 H new ATOM 156 N THR A 12 8.719 -3.822 7.515 1.00 24.41 N ATOM 157 CA THR A 12 9.170 -4.808 6.540 1.00 2.43 C ATOM 158 C THR A 12 8.034 -5.223 5.613 1.00 20.50 C ATOM 159 O THR A 12 8.268 -5.670 4.490 1.00 24.22 O ATOM 160 CB THR A 12 9.739 -6.061 7.231 1.00 62.53 C ATOM 161 OG1 THR A 12 8.809 -6.550 8.203 1.00 12.15 O ATOM 162 CG2 THR A 12 11.068 -5.753 7.903 1.00 4.21 C ATOM 0 H THR A 12 8.652 -4.174 8.470 1.00 24.41 H new ATOM 0 HA THR A 12 9.959 -4.336 5.954 1.00 2.43 H new ATOM 0 HB THR A 12 9.903 -6.824 6.470 1.00 62.53 H new ATOM 0 HG1 THR A 12 9.178 -7.348 8.636 1.00 12.15 H new ATOM 0 HG21 THR A 12 11.450 -6.654 8.384 1.00 4.21 H new ATOM 0 HG22 THR A 12 11.783 -5.410 7.155 1.00 4.21 H new ATOM 0 HG23 THR A 12 10.925 -4.974 8.652 1.00 4.21 H new ATOM 170 N SER A 13 6.802 -5.073 6.090 1.00 63.15 N ATOM 171 CA SER A 13 5.629 -5.436 5.303 1.00 20.35 C ATOM 172 C SER A 13 5.599 -4.668 3.985 1.00 21.45 C ATOM 173 O SER A 13 4.976 -5.101 3.016 1.00 34.32 O ATOM 174 CB SER A 13 4.351 -5.159 6.098 1.00 41.24 C ATOM 175 OG SER A 13 3.198 -5.452 5.327 1.00 23.04 O ATOM 0 H SER A 13 6.591 -4.703 7.017 1.00 63.15 H new ATOM 0 HA SER A 13 5.687 -6.501 5.080 1.00 20.35 H new ATOM 0 HB2 SER A 13 4.347 -5.760 7.007 1.00 41.24 H new ATOM 0 HB3 SER A 13 4.330 -4.114 6.407 1.00 41.24 H new ATOM 0 HG SER A 13 2.395 -5.268 5.857 1.00 23.04 H new ATOM 181 N ASP A 14 6.277 -3.526 3.958 1.00 23.51 N ATOM 182 CA ASP A 14 6.330 -2.697 2.760 1.00 63.34 C ATOM 183 C ASP A 14 7.201 -3.346 1.688 1.00 3.12 C ATOM 184 O ASP A 14 6.872 -3.314 0.502 1.00 2.40 O ATOM 185 CB ASP A 14 6.869 -1.307 3.099 1.00 13.42 C ATOM 186 CG ASP A 14 5.775 -0.354 3.542 1.00 60.54 C ATOM 187 OD1 ASP A 14 5.008 0.112 2.674 1.00 55.51 O ATOM 188 OD2 ASP A 14 5.686 -0.077 4.756 1.00 50.03 O ATOM 0 H ASP A 14 6.797 -3.153 4.752 1.00 23.51 H new ATOM 0 HA ASP A 14 5.317 -2.600 2.370 1.00 63.34 H new ATOM 0 HB2 ASP A 14 7.615 -1.392 3.890 1.00 13.42 H new ATOM 0 HB3 ASP A 14 7.375 -0.894 2.227 1.00 13.42 H new ATOM 193 N CYS A 15 8.315 -3.933 2.114 1.00 75.53 N ATOM 194 CA CYS A 15 9.234 -4.589 1.192 1.00 45.52 C ATOM 195 C CYS A 15 8.596 -5.831 0.577 1.00 51.52 C ATOM 196 O CYS A 15 8.304 -6.803 1.274 1.00 4.53 O ATOM 197 CB CYS A 15 10.528 -4.971 1.915 1.00 75.24 C ATOM 198 SG CYS A 15 11.462 -3.551 2.569 1.00 14.04 S ATOM 0 H CYS A 15 8.603 -3.968 3.092 1.00 75.53 H new ATOM 0 HA CYS A 15 9.466 -3.888 0.390 1.00 45.52 H new ATOM 0 HB2 CYS A 15 10.287 -5.643 2.738 1.00 75.24 H new ATOM 0 HB3 CYS A 15 11.166 -5.526 1.227 1.00 75.24 H new ATOM 203 N CYS A 16 8.381 -5.791 -0.734 1.00 23.20 N ATOM 204 CA CYS A 16 7.777 -6.912 -1.445 1.00 4.25 C ATOM 205 C CYS A 16 8.729 -7.460 -2.504 1.00 54.04 C ATOM 206 O CYS A 16 8.489 -8.521 -3.081 1.00 54.25 O ATOM 207 CB CYS A 16 6.463 -6.480 -2.097 1.00 71.15 C ATOM 208 SG CYS A 16 5.265 -5.742 -0.940 1.00 42.33 S ATOM 0 H CYS A 16 8.616 -4.994 -1.326 1.00 23.20 H new ATOM 0 HA CYS A 16 7.573 -7.702 -0.722 1.00 4.25 H new ATOM 0 HB2 CYS A 16 6.681 -5.760 -2.886 1.00 71.15 H new ATOM 0 HB3 CYS A 16 6.005 -7.346 -2.574 1.00 71.15 H new ATOM 213 N LYS A 17 9.810 -6.730 -2.756 1.00 13.44 N ATOM 214 CA LYS A 17 10.799 -7.141 -3.744 1.00 62.43 C ATOM 215 C LYS A 17 11.939 -7.911 -3.085 1.00 60.42 C ATOM 216 O LYS A 17 13.101 -7.765 -3.464 1.00 45.33 O ATOM 217 CB LYS A 17 11.354 -5.920 -4.481 1.00 14.23 C ATOM 218 CG LYS A 17 10.451 -5.420 -5.596 1.00 20.34 C ATOM 219 CD LYS A 17 9.191 -4.774 -5.045 1.00 52.24 C ATOM 220 CE LYS A 17 7.958 -5.614 -5.343 1.00 1.32 C ATOM 221 NZ LYS A 17 6.755 -4.769 -5.577 1.00 54.34 N ATOM 0 H LYS A 17 10.023 -5.849 -2.288 1.00 13.44 H new ATOM 0 HA LYS A 17 10.307 -7.798 -4.461 1.00 62.43 H new ATOM 0 HB2 LYS A 17 11.512 -5.114 -3.764 1.00 14.23 H new ATOM 0 HB3 LYS A 17 12.329 -6.171 -4.899 1.00 14.23 H new ATOM 0 HG2 LYS A 17 10.993 -4.699 -6.209 1.00 20.34 H new ATOM 0 HG3 LYS A 17 10.180 -6.251 -6.247 1.00 20.34 H new ATOM 0 HD2 LYS A 17 9.290 -4.641 -3.968 1.00 52.24 H new ATOM 0 HD3 LYS A 17 9.070 -3.781 -5.479 1.00 52.24 H new ATOM 0 HE2 LYS A 17 8.144 -6.233 -6.221 1.00 1.32 H new ATOM 0 HE3 LYS A 17 7.770 -6.291 -4.510 1.00 1.32 H new ATOM 0 HZ1 LYS A 17 5.973 -5.105 -4.979 1.00 54.34 H new ATOM 0 HZ2 LYS A 17 6.973 -3.781 -5.339 1.00 54.34 H new ATOM 0 HZ3 LYS A 17 6.477 -4.831 -6.577 1.00 54.34 H new ATOM 235 N HIS A 18 11.599 -8.733 -2.098 1.00 34.55 N ATOM 236 CA HIS A 18 12.594 -9.529 -1.387 1.00 41.52 C ATOM 237 C HIS A 18 13.581 -8.630 -0.649 1.00 44.50 C ATOM 238 O HIS A 18 14.785 -8.890 -0.637 1.00 22.20 O ATOM 239 CB HIS A 18 13.344 -10.436 -2.363 1.00 52.10 C ATOM 240 CG HIS A 18 12.445 -11.172 -3.308 1.00 34.23 C ATOM 241 ND1 HIS A 18 12.785 -11.440 -4.617 1.00 4.32 N ATOM 242 CD2 HIS A 18 11.211 -11.700 -3.126 1.00 43.33 C ATOM 243 CE1 HIS A 18 11.800 -12.098 -5.200 1.00 60.42 C ATOM 244 NE2 HIS A 18 10.833 -12.269 -4.317 1.00 71.40 N ATOM 0 H HIS A 18 10.642 -8.866 -1.772 1.00 34.55 H new ATOM 0 HA HIS A 18 12.074 -10.147 -0.655 1.00 41.52 H new ATOM 0 HB2 HIS A 18 14.047 -9.834 -2.938 1.00 52.10 H new ATOM 0 HB3 HIS A 18 13.932 -11.158 -1.796 1.00 52.10 H new ATOM 0 HD2 HIS A 18 10.632 -11.678 -2.214 1.00 43.33 H new ATOM 0 HE1 HIS A 18 11.787 -12.439 -6.225 1.00 60.42 H new ATOM 0 HE2 HIS A 18 9.949 -12.746 -4.492 1.00 71.40 H new ATOM 252 N LEU A 19 13.065 -7.571 -0.035 1.00 51.33 N ATOM 253 CA LEU A 19 13.901 -6.632 0.705 1.00 61.10 C ATOM 254 C LEU A 19 13.502 -6.591 2.177 1.00 64.23 C ATOM 255 O LEU A 19 12.429 -7.062 2.553 1.00 52.44 O ATOM 256 CB LEU A 19 13.793 -5.233 0.097 1.00 41.25 C ATOM 257 CG LEU A 19 14.182 -5.110 -1.377 1.00 55.13 C ATOM 258 CD1 LEU A 19 13.241 -4.157 -2.099 1.00 64.34 C ATOM 259 CD2 LEU A 19 15.624 -4.643 -1.512 1.00 14.25 C ATOM 0 H LEU A 19 12.071 -7.341 -0.035 1.00 51.33 H new ATOM 0 HA LEU A 19 14.934 -6.972 0.637 1.00 61.10 H new ATOM 0 HB2 LEU A 19 12.766 -4.887 0.211 1.00 41.25 H new ATOM 0 HB3 LEU A 19 14.423 -4.557 0.676 1.00 41.25 H new ATOM 0 HG LEU A 19 14.096 -6.094 -1.839 1.00 55.13 H new ATOM 0 HD11 LEU A 19 13.533 -4.082 -3.147 1.00 64.34 H new ATOM 0 HD12 LEU A 19 12.220 -4.534 -2.033 1.00 64.34 H new ATOM 0 HD13 LEU A 19 13.295 -3.172 -1.636 1.00 64.34 H new ATOM 0 HD21 LEU A 19 15.883 -4.561 -2.568 1.00 14.25 H new ATOM 0 HD22 LEU A 19 15.738 -3.670 -1.034 1.00 14.25 H new ATOM 0 HD23 LEU A 19 16.286 -5.363 -1.031 1.00 14.25 H new ATOM 271 N SER A 20 14.374 -6.024 3.005 1.00 14.10 N ATOM 272 CA SER A 20 14.113 -5.923 4.436 1.00 2.32 C ATOM 273 C SER A 20 14.133 -4.466 4.890 1.00 35.32 C ATOM 274 O SER A 20 15.154 -3.786 4.789 1.00 54.51 O ATOM 275 CB SER A 20 15.149 -6.728 5.223 1.00 45.23 C ATOM 276 OG SER A 20 14.841 -8.111 5.206 1.00 52.32 O ATOM 0 H SER A 20 15.266 -5.628 2.710 1.00 14.10 H new ATOM 0 HA SER A 20 13.122 -6.333 4.629 1.00 2.32 H new ATOM 0 HB2 SER A 20 16.139 -6.568 4.796 1.00 45.23 H new ATOM 0 HB3 SER A 20 15.184 -6.373 6.253 1.00 45.23 H new ATOM 0 HG SER A 20 14.554 -8.393 6.100 1.00 52.32 H new ATOM 282 N CYS A 21 12.996 -3.994 5.391 1.00 30.34 N ATOM 283 CA CYS A 21 12.880 -2.619 5.861 1.00 34.12 C ATOM 284 C CYS A 21 13.524 -2.457 7.235 1.00 62.21 C ATOM 285 O CYS A 21 13.001 -2.941 8.238 1.00 31.55 O ATOM 286 CB CYS A 21 11.409 -2.202 5.924 1.00 71.14 C ATOM 287 SG CYS A 21 11.126 -0.427 5.626 1.00 21.23 S ATOM 0 H CYS A 21 12.142 -4.544 5.482 1.00 30.34 H new ATOM 0 HA CYS A 21 13.404 -1.975 5.155 1.00 34.12 H new ATOM 0 HB2 CYS A 21 10.848 -2.777 5.188 1.00 71.14 H new ATOM 0 HB3 CYS A 21 11.010 -2.463 6.904 1.00 71.14 H new ATOM 292 N ARG A 22 14.663 -1.773 7.271 1.00 50.10 N ATOM 293 CA ARG A 22 15.380 -1.548 8.520 1.00 13.34 C ATOM 294 C ARG A 22 14.743 -0.411 9.315 1.00 63.00 C ATOM 295 O ARG A 22 14.422 0.642 8.763 1.00 23.53 O ATOM 296 CB ARG A 22 16.849 -1.228 8.240 1.00 41.23 C ATOM 297 CG ARG A 22 17.559 -2.294 7.422 1.00 61.20 C ATOM 298 CD ARG A 22 18.284 -3.290 8.314 1.00 0.32 C ATOM 299 NE ARG A 22 19.656 -2.874 8.596 1.00 35.51 N ATOM 300 CZ ARG A 22 20.465 -3.526 9.423 1.00 23.03 C ATOM 301 NH1 ARG A 22 20.043 -4.618 10.046 1.00 5.33 N ATOM 302 NH2 ARG A 22 21.700 -3.086 9.628 1.00 23.02 N ATOM 0 H ARG A 22 15.109 -1.365 6.449 1.00 50.10 H new ATOM 0 HA ARG A 22 15.321 -2.461 9.113 1.00 13.34 H new ATOM 0 HB2 ARG A 22 16.911 -0.276 7.712 1.00 41.23 H new ATOM 0 HB3 ARG A 22 17.372 -1.101 9.188 1.00 41.23 H new ATOM 0 HG2 ARG A 22 16.834 -2.820 6.801 1.00 61.20 H new ATOM 0 HG3 ARG A 22 18.273 -1.821 6.747 1.00 61.20 H new ATOM 0 HD2 ARG A 22 17.739 -3.401 9.251 1.00 0.32 H new ATOM 0 HD3 ARG A 22 18.293 -4.268 7.833 1.00 0.32 H new ATOM 0 HE ARG A 22 20.012 -2.038 8.133 1.00 35.51 H new ATOM 0 HH11 ARG A 22 19.095 -4.959 9.891 1.00 5.33 H new ATOM 0 HH12 ARG A 22 20.667 -5.116 10.681 1.00 5.33 H new ATOM 0 HH21 ARG A 22 22.028 -2.247 9.150 1.00 23.02 H new ATOM 0 HH22 ARG A 22 22.321 -3.587 10.263 1.00 23.02 H new ATOM 316 N SER A 23 14.564 -0.632 10.613 1.00 15.33 N ATOM 317 CA SER A 23 13.962 0.372 11.483 1.00 34.02 C ATOM 318 C SER A 23 14.961 1.478 11.810 1.00 70.52 C ATOM 319 O SER A 23 14.618 2.468 12.455 1.00 4.42 O ATOM 320 CB SER A 23 13.461 -0.276 12.775 1.00 32.52 C ATOM 321 OG SER A 23 12.668 0.627 13.526 1.00 43.45 O ATOM 0 H SER A 23 14.827 -1.497 11.086 1.00 15.33 H new ATOM 0 HA SER A 23 13.117 0.814 10.955 1.00 34.02 H new ATOM 0 HB2 SER A 23 12.878 -1.165 12.537 1.00 32.52 H new ATOM 0 HB3 SER A 23 14.311 -0.603 13.374 1.00 32.52 H new ATOM 0 HG SER A 23 13.040 1.531 13.449 1.00 43.45 H new ATOM 327 N ASP A 24 16.198 1.300 11.359 1.00 30.24 N ATOM 328 CA ASP A 24 17.248 2.282 11.602 1.00 65.20 C ATOM 329 C ASP A 24 17.131 3.454 10.633 1.00 71.02 C ATOM 330 O ASP A 24 16.978 4.603 11.049 1.00 73.55 O ATOM 331 CB ASP A 24 18.626 1.630 11.469 1.00 52.20 C ATOM 332 CG ASP A 24 19.052 0.913 12.735 1.00 12.20 C ATOM 333 OD1 ASP A 24 18.590 -0.226 12.956 1.00 63.31 O ATOM 334 OD2 ASP A 24 19.847 1.491 13.505 1.00 43.04 O ATOM 0 H ASP A 24 16.498 0.485 10.824 1.00 30.24 H new ATOM 0 HA ASP A 24 17.130 2.660 12.617 1.00 65.20 H new ATOM 0 HB2 ASP A 24 18.611 0.921 10.641 1.00 52.20 H new ATOM 0 HB3 ASP A 24 19.364 2.393 11.222 1.00 52.20 H new ATOM 339 N TRP A 25 17.205 3.156 9.341 1.00 54.02 N ATOM 340 CA TRP A 25 17.108 4.186 8.312 1.00 34.24 C ATOM 341 C TRP A 25 15.700 4.242 7.729 1.00 31.23 C ATOM 342 O TRP A 25 15.356 5.170 6.998 1.00 44.54 O ATOM 343 CB TRP A 25 18.124 3.922 7.200 1.00 13.10 C ATOM 344 CG TRP A 25 19.471 4.518 7.473 1.00 44.41 C ATOM 345 CD1 TRP A 25 20.235 4.341 8.591 1.00 31.32 C ATOM 346 CD2 TRP A 25 20.213 5.390 6.612 1.00 21.35 C ATOM 347 NE1 TRP A 25 21.407 5.049 8.478 1.00 52.33 N ATOM 348 CE2 TRP A 25 21.418 5.701 7.273 1.00 60.53 C ATOM 349 CE3 TRP A 25 19.978 5.936 5.348 1.00 71.11 C ATOM 350 CZ2 TRP A 25 22.381 6.533 6.710 1.00 44.50 C ATOM 351 CZ3 TRP A 25 20.935 6.763 4.791 1.00 72.41 C ATOM 352 CH2 TRP A 25 22.125 7.054 5.471 1.00 52.51 C ATOM 0 H TRP A 25 17.332 2.210 8.981 1.00 54.02 H new ATOM 0 HA TRP A 25 17.328 5.148 8.774 1.00 34.24 H new ATOM 0 HB2 TRP A 25 18.232 2.846 7.064 1.00 13.10 H new ATOM 0 HB3 TRP A 25 17.739 4.325 6.263 1.00 13.10 H new ATOM 0 HD1 TRP A 25 19.958 3.733 9.440 1.00 31.32 H new ATOM 0 HE1 TRP A 25 22.148 5.084 9.178 1.00 52.33 H new ATOM 0 HE3 TRP A 25 19.065 5.716 4.815 1.00 71.11 H new ATOM 0 HZ2 TRP A 25 23.298 6.760 7.233 1.00 44.50 H new ATOM 0 HZ3 TRP A 25 20.763 7.192 3.815 1.00 72.41 H new ATOM 0 HH2 TRP A 25 22.854 7.702 5.008 1.00 52.51 H new ATOM 363 N LYS A 26 14.888 3.243 8.058 1.00 70.54 N ATOM 364 CA LYS A 26 13.516 3.178 7.568 1.00 42.32 C ATOM 365 C LYS A 26 13.487 3.033 6.050 1.00 53.24 C ATOM 366 O LYS A 26 12.840 3.817 5.354 1.00 61.30 O ATOM 367 CB LYS A 26 12.744 4.432 7.986 1.00 63.20 C ATOM 368 CG LYS A 26 12.941 4.809 9.444 1.00 1.10 C ATOM 369 CD LYS A 26 12.156 6.058 9.808 1.00 73.12 C ATOM 370 CE LYS A 26 12.144 6.291 11.311 1.00 75.42 C ATOM 371 NZ LYS A 26 11.084 7.256 11.714 1.00 1.30 N ATOM 0 H LYS A 26 15.157 2.467 8.662 1.00 70.54 H new ATOM 0 HA LYS A 26 13.040 2.302 8.008 1.00 42.32 H new ATOM 0 HB2 LYS A 26 13.056 5.267 7.358 1.00 63.20 H new ATOM 0 HB3 LYS A 26 11.682 4.273 7.801 1.00 63.20 H new ATOM 0 HG2 LYS A 26 12.626 3.982 10.080 1.00 1.10 H new ATOM 0 HG3 LYS A 26 14.001 4.975 9.638 1.00 1.10 H new ATOM 0 HD2 LYS A 26 12.593 6.922 9.308 1.00 73.12 H new ATOM 0 HD3 LYS A 26 11.132 5.964 9.445 1.00 73.12 H new ATOM 0 HE2 LYS A 26 11.986 5.343 11.824 1.00 75.42 H new ATOM 0 HE3 LYS A 26 13.117 6.667 11.628 1.00 75.42 H new ATOM 0 HZ1 LYS A 26 11.109 7.388 12.745 1.00 1.30 H new ATOM 0 HZ2 LYS A 26 11.249 8.169 11.244 1.00 1.30 H new ATOM 0 HZ3 LYS A 26 10.153 6.886 11.434 1.00 1.30 H new ATOM 385 N TYR A 27 14.189 2.026 5.543 1.00 50.25 N ATOM 386 CA TYR A 27 14.244 1.779 4.107 1.00 53.34 C ATOM 387 C TYR A 27 14.492 0.302 3.817 1.00 50.12 C ATOM 388 O TYR A 27 15.065 -0.416 4.636 1.00 4.15 O ATOM 389 CB TYR A 27 15.342 2.628 3.463 1.00 13.24 C ATOM 390 CG TYR A 27 16.730 2.055 3.636 1.00 30.35 C ATOM 391 CD1 TYR A 27 17.232 1.769 4.900 1.00 65.43 C ATOM 392 CD2 TYR A 27 17.539 1.798 2.536 1.00 11.22 C ATOM 393 CE1 TYR A 27 18.501 1.245 5.062 1.00 14.43 C ATOM 394 CE2 TYR A 27 18.808 1.274 2.689 1.00 32.32 C ATOM 395 CZ TYR A 27 19.284 0.999 3.954 1.00 2.52 C ATOM 396 OH TYR A 27 20.547 0.477 4.112 1.00 64.01 O ATOM 0 H TYR A 27 14.728 1.367 6.105 1.00 50.25 H new ATOM 0 HA TYR A 27 13.281 2.058 3.680 1.00 53.34 H new ATOM 0 HB2 TYR A 27 15.131 2.733 2.399 1.00 13.24 H new ATOM 0 HB3 TYR A 27 15.315 3.629 3.893 1.00 13.24 H new ATOM 0 HD1 TYR A 27 16.621 1.959 5.770 1.00 65.43 H new ATOM 0 HD2 TYR A 27 17.169 2.012 1.544 1.00 11.22 H new ATOM 0 HE1 TYR A 27 18.877 1.029 6.051 1.00 14.43 H new ATOM 0 HE2 TYR A 27 19.424 1.081 1.823 1.00 32.32 H new ATOM 0 HH TYR A 27 20.966 0.363 3.233 1.00 64.01 H new ATOM 406 N CYS A 28 14.056 -0.145 2.644 1.00 64.21 N ATOM 407 CA CYS A 28 14.230 -1.536 2.243 1.00 61.11 C ATOM 408 C CYS A 28 15.708 -1.869 2.059 1.00 0.32 C ATOM 409 O CYS A 28 16.513 -1.000 1.726 1.00 64.01 O ATOM 410 CB CYS A 28 13.468 -1.814 0.945 1.00 4.44 C ATOM 411 SG CYS A 28 11.700 -2.182 1.185 1.00 5.32 S ATOM 0 H CYS A 28 13.579 0.436 1.954 1.00 64.21 H new ATOM 0 HA CYS A 28 13.829 -2.169 3.035 1.00 61.11 H new ATOM 0 HB2 CYS A 28 13.562 -0.949 0.289 1.00 4.44 H new ATOM 0 HB3 CYS A 28 13.937 -2.655 0.434 1.00 4.44 H new ATOM 416 N ALA A 29 16.056 -3.132 2.279 1.00 61.32 N ATOM 417 CA ALA A 29 17.436 -3.581 2.135 1.00 13.44 C ATOM 418 C ALA A 29 17.510 -4.886 1.351 1.00 31.54 C ATOM 419 O ALA A 29 16.667 -5.769 1.516 1.00 41.52 O ATOM 420 CB ALA A 29 18.082 -3.746 3.503 1.00 73.31 C ATOM 0 H ALA A 29 15.402 -3.863 2.558 1.00 61.32 H new ATOM 0 HA ALA A 29 17.983 -2.822 1.576 1.00 13.44 H new ATOM 0 HB1 ALA A 29 19.112 -4.082 3.381 1.00 73.31 H new ATOM 0 HB2 ALA A 29 18.071 -2.791 4.028 1.00 73.31 H new ATOM 0 HB3 ALA A 29 17.526 -4.484 4.081 1.00 73.31 H new ATOM 426 N TRP A 30 18.522 -5.003 0.499 1.00 11.54 N ATOM 427 CA TRP A 30 18.705 -6.201 -0.311 1.00 31.52 C ATOM 428 C TRP A 30 19.192 -7.367 0.543 1.00 3.54 C ATOM 429 O TRP A 30 19.619 -7.177 1.683 1.00 71.14 O ATOM 430 CB TRP A 30 19.699 -5.931 -1.441 1.00 71.04 C ATOM 431 CG TRP A 30 19.040 -5.573 -2.739 1.00 34.00 C ATOM 432 CD1 TRP A 30 19.331 -4.505 -3.539 1.00 33.11 C ATOM 433 CD2 TRP A 30 17.977 -6.283 -3.385 1.00 3.11 C ATOM 434 NE1 TRP A 30 18.513 -4.508 -4.643 1.00 62.43 N ATOM 435 CE2 TRP A 30 17.675 -5.589 -4.573 1.00 34.21 C ATOM 436 CE3 TRP A 30 17.254 -7.438 -3.077 1.00 33.04 C ATOM 437 CZ2 TRP A 30 16.679 -6.013 -5.449 1.00 64.43 C ATOM 438 CZ3 TRP A 30 16.266 -7.858 -3.947 1.00 41.53 C ATOM 439 CH2 TRP A 30 15.987 -7.147 -5.122 1.00 74.45 C ATOM 0 H TRP A 30 19.229 -4.282 0.351 1.00 11.54 H new ATOM 0 HA TRP A 30 17.740 -6.468 -0.742 1.00 31.52 H new ATOM 0 HB2 TRP A 30 20.364 -5.120 -1.144 1.00 71.04 H new ATOM 0 HB3 TRP A 30 20.319 -6.815 -1.588 1.00 71.04 H new ATOM 0 HD1 TRP A 30 20.092 -3.767 -3.334 1.00 33.11 H new ATOM 0 HE1 TRP A 30 18.528 -3.817 -5.393 1.00 62.43 H new ATOM 0 HE3 TRP A 30 17.464 -7.993 -2.175 1.00 33.04 H new ATOM 0 HZ2 TRP A 30 16.461 -5.466 -6.354 1.00 64.43 H new ATOM 0 HZ3 TRP A 30 15.700 -8.749 -3.718 1.00 41.53 H new ATOM 0 HH2 TRP A 30 15.210 -7.501 -5.783 1.00 74.45 H new ATOM 450 N ASP A 31 19.127 -8.571 -0.013 1.00 55.24 N ATOM 451 CA ASP A 31 19.563 -9.767 0.698 1.00 52.13 C ATOM 452 C ASP A 31 18.901 -9.855 2.070 1.00 64.04 C ATOM 453 O ASP A 31 19.482 -10.383 3.017 1.00 1.31 O ATOM 454 CB ASP A 31 21.085 -9.769 0.850 1.00 14.34 C ATOM 455 CG ASP A 31 21.796 -9.410 -0.439 1.00 63.23 C ATOM 456 OD1 ASP A 31 21.831 -10.260 -1.354 1.00 43.11 O ATOM 457 OD2 ASP A 31 22.318 -8.280 -0.534 1.00 54.43 O ATOM 0 H ASP A 31 18.776 -8.745 -0.955 1.00 55.24 H new ATOM 0 HA ASP A 31 19.263 -10.637 0.114 1.00 52.13 H new ATOM 0 HB2 ASP A 31 21.370 -9.061 1.628 1.00 14.34 H new ATOM 0 HB3 ASP A 31 21.413 -10.755 1.180 1.00 14.34 H new ATOM 462 N GLY A 32 17.682 -9.333 2.168 1.00 5.01 N ATOM 463 CA GLY A 32 16.963 -9.362 3.428 1.00 52.20 C ATOM 464 C GLY A 32 17.667 -8.576 4.516 1.00 23.22 C ATOM 465 O GLY A 32 18.436 -7.657 4.231 1.00 30.13 O ATOM 0 H GLY A 32 17.180 -8.891 1.398 1.00 5.01 H new ATOM 0 HA2 GLY A 32 15.962 -8.956 3.281 1.00 52.20 H new ATOM 0 HA3 GLY A 32 16.844 -10.396 3.751 1.00 52.20 H new ATOM 469 N THR A 33 17.404 -8.936 5.769 1.00 64.33 N ATOM 470 CA THR A 33 18.016 -8.257 6.904 1.00 63.13 C ATOM 471 C THR A 33 19.512 -8.542 6.974 1.00 21.41 C ATOM 472 O THR A 33 19.962 -9.637 6.636 1.00 60.32 O ATOM 473 CB THR A 33 17.361 -8.681 8.232 1.00 43.01 C ATOM 474 OG1 THR A 33 15.948 -8.455 8.175 1.00 5.14 O ATOM 475 CG2 THR A 33 17.957 -7.909 9.400 1.00 63.34 C ATOM 0 H THR A 33 16.771 -9.694 6.023 1.00 64.33 H new ATOM 0 HA THR A 33 17.859 -7.189 6.755 1.00 63.13 H new ATOM 0 HB THR A 33 17.553 -9.743 8.384 1.00 43.01 H new ATOM 0 HG1 THR A 33 15.539 -8.729 9.022 1.00 5.14 H new ATOM 0 HG21 THR A 33 17.479 -8.225 10.327 1.00 63.34 H new ATOM 0 HG22 THR A 33 19.027 -8.106 9.458 1.00 63.34 H new ATOM 0 HG23 THR A 33 17.792 -6.842 9.253 1.00 63.34 H new ATOM 483 N PHE A 34 20.279 -7.551 7.416 1.00 13.10 N ATOM 484 CA PHE A 34 21.725 -7.696 7.531 1.00 42.34 C ATOM 485 C PHE A 34 22.115 -8.179 8.925 1.00 52.34 C ATOM 486 O PHE A 34 22.364 -7.376 9.824 1.00 24.31 O ATOM 487 CB PHE A 34 22.418 -6.365 7.227 1.00 32.54 C ATOM 488 CG PHE A 34 22.542 -6.076 5.759 1.00 44.51 C ATOM 489 CD1 PHE A 34 21.413 -5.914 4.973 1.00 72.41 C ATOM 490 CD2 PHE A 34 23.789 -5.964 5.165 1.00 40.53 C ATOM 491 CE1 PHE A 34 21.525 -5.648 3.621 1.00 32.43 C ATOM 492 CE2 PHE A 34 23.907 -5.697 3.814 1.00 63.14 C ATOM 493 CZ PHE A 34 22.773 -5.538 3.041 1.00 25.32 C ATOM 0 H PHE A 34 19.923 -6.638 7.700 1.00 13.10 H new ATOM 0 HA PHE A 34 22.049 -8.441 6.804 1.00 42.34 H new ATOM 0 HB2 PHE A 34 21.861 -5.558 7.702 1.00 32.54 H new ATOM 0 HB3 PHE A 34 23.412 -6.372 7.673 1.00 32.54 H new ATOM 0 HD1 PHE A 34 20.434 -5.996 5.422 1.00 72.41 H new ATOM 0 HD2 PHE A 34 24.679 -6.087 5.765 1.00 40.53 H new ATOM 0 HE1 PHE A 34 20.637 -5.526 3.019 1.00 32.43 H new ATOM 0 HE2 PHE A 34 24.885 -5.613 3.363 1.00 63.14 H new ATOM 0 HZ PHE A 34 22.863 -5.328 1.985 1.00 25.32 H new ATOM 503 N SER A 35 22.164 -9.496 9.096 1.00 52.03 N ATOM 504 CA SER A 35 22.518 -10.087 10.381 1.00 64.23 C ATOM 505 C SER A 35 24.032 -10.104 10.572 1.00 70.44 C ATOM 506 O SER A 35 24.789 -9.869 9.631 1.00 33.30 O ATOM 507 CB SER A 35 21.964 -11.510 10.482 1.00 50.51 C ATOM 508 OG SER A 35 21.724 -11.869 11.832 1.00 42.44 O ATOM 0 H SER A 35 21.963 -10.174 8.361 1.00 52.03 H new ATOM 0 HA SER A 35 22.076 -9.476 11.168 1.00 64.23 H new ATOM 0 HB2 SER A 35 21.038 -11.584 9.912 1.00 50.51 H new ATOM 0 HB3 SER A 35 22.670 -12.211 10.036 1.00 50.51 H new ATOM 0 HG SER A 35 21.369 -12.782 11.870 1.00 42.44 H new TER 514 SER A 35