USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.61 K(o=-2.8,f=-6!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.45 X(o=-2.8,f=-3.2) USER MOD Set 1.3: A 22 SER OG : rot 63:sc= 1.28 USER MOD Set 2.1: A 1 TYR N :NH3+ 156:sc= 0.605 (180deg=0.368) USER MOD Set 2.2: A 3 HIS : no HD1:sc= -1.25 K(o=-0.65,f=-1.2) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -62:sc= -0.204 USER MOD Single : A 25 GLN : amide:sc= -6.89! C(o=-6.9!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.173 -1.070 -2.384 1.00 5.13 N ATOM 2 CA TYR A 1 2.855 -0.006 -1.439 1.00 4.10 C ATOM 3 C TYR A 1 2.504 1.286 -2.171 1.00 71.41 C ATOM 4 O TYR A 1 1.342 1.689 -2.219 1.00 14.35 O ATOM 5 CB TYR A 1 4.034 0.235 -0.494 1.00 71.01 C ATOM 6 CG TYR A 1 4.337 -0.940 0.407 1.00 23.43 C ATOM 7 CD1 TYR A 1 5.252 -1.915 0.027 1.00 43.41 C ATOM 8 CD2 TYR A 1 3.709 -1.078 1.639 1.00 54.44 C ATOM 9 CE1 TYR A 1 5.532 -2.991 0.847 1.00 43.42 C ATOM 10 CE2 TYR A 1 3.984 -2.149 2.466 1.00 75.45 C ATOM 11 CZ TYR A 1 4.896 -3.103 2.065 1.00 32.32 C ATOM 12 OH TYR A 1 5.171 -4.173 2.885 1.00 23.35 O ATOM 0 H1 TYR A 1 3.778 -1.777 -1.920 1.00 5.13 H new ATOM 0 H2 TYR A 1 2.294 -1.524 -2.705 1.00 5.13 H new ATOM 0 H3 TYR A 1 3.674 -0.669 -3.202 1.00 5.13 H new ATOM 0 HA TYR A 1 1.989 -0.320 -0.856 1.00 4.10 H new ATOM 0 HB2 TYR A 1 4.920 0.468 -1.084 1.00 71.01 H new ATOM 0 HB3 TYR A 1 3.823 1.109 0.122 1.00 71.01 H new ATOM 0 HD1 TYR A 1 5.753 -1.830 -0.926 1.00 43.41 H new ATOM 0 HD2 TYR A 1 2.993 -0.334 1.955 1.00 54.44 H new ATOM 0 HE1 TYR A 1 6.245 -3.740 0.536 1.00 43.42 H new ATOM 0 HE2 TYR A 1 3.488 -2.239 3.421 1.00 75.45 H new ATOM 0 HH TYR A 1 4.640 -4.101 3.706 1.00 23.35 H new ATOM 22 N TYR A 2 3.517 1.929 -2.741 1.00 74.13 N ATOM 23 CA TYR A 2 3.317 3.176 -3.470 1.00 73.22 C ATOM 24 C TYR A 2 3.279 2.927 -4.975 1.00 3.20 C ATOM 25 O TYR A 2 2.508 3.555 -5.701 1.00 13.01 O ATOM 26 CB TYR A 2 4.428 4.171 -3.134 1.00 3.30 C ATOM 27 CG TYR A 2 5.629 3.537 -2.469 1.00 33.32 C ATOM 28 CD1 TYR A 2 6.561 2.822 -3.211 1.00 22.25 C ATOM 29 CD2 TYR A 2 5.830 3.651 -1.099 1.00 30.11 C ATOM 30 CE1 TYR A 2 7.659 2.240 -2.607 1.00 62.41 C ATOM 31 CE2 TYR A 2 6.926 3.073 -0.487 1.00 53.43 C ATOM 32 CZ TYR A 2 7.837 2.369 -1.245 1.00 63.45 C ATOM 33 OH TYR A 2 8.929 1.791 -0.640 1.00 24.42 O ATOM 0 H TYR A 2 4.485 1.608 -2.712 1.00 74.13 H new ATOM 0 HA TYR A 2 2.358 3.596 -3.165 1.00 73.22 H new ATOM 0 HB2 TYR A 2 4.750 4.666 -4.050 1.00 3.30 H new ATOM 0 HB3 TYR A 2 4.026 4.944 -2.478 1.00 3.30 H new ATOM 0 HD1 TYR A 2 6.425 2.719 -4.277 1.00 22.25 H new ATOM 0 HD2 TYR A 2 5.117 4.201 -0.502 1.00 30.11 H new ATOM 0 HE1 TYR A 2 8.374 1.687 -3.198 1.00 62.41 H new ATOM 0 HE2 TYR A 2 7.068 3.172 0.579 1.00 53.43 H new ATOM 0 HH TYR A 2 8.906 1.977 0.322 1.00 24.42 H new ATOM 43 N HIS A 3 4.119 2.006 -5.437 1.00 34.30 N ATOM 44 CA HIS A 3 4.182 1.672 -6.855 1.00 71.44 C ATOM 45 C HIS A 3 2.791 1.374 -7.406 1.00 35.51 C ATOM 46 O HIS A 3 2.550 1.488 -8.608 1.00 33.31 O ATOM 47 CB HIS A 3 5.099 0.469 -7.077 1.00 63.23 C ATOM 48 CG HIS A 3 4.447 -0.846 -6.777 1.00 51.53 C ATOM 49 ND1 HIS A 3 3.753 -1.093 -5.612 1.00 1.34 N ATOM 50 CD2 HIS A 3 4.384 -1.988 -7.500 1.00 61.13 C ATOM 51 CE1 HIS A 3 3.293 -2.331 -5.630 1.00 22.03 C ATOM 52 NE2 HIS A 3 3.662 -2.896 -6.765 1.00 50.13 N ATOM 0 H HIS A 3 4.765 1.478 -4.850 1.00 34.30 H new ATOM 0 HA HIS A 3 4.588 2.532 -7.387 1.00 71.44 H new ATOM 0 HB2 HIS A 3 5.439 0.468 -8.113 1.00 63.23 H new ATOM 0 HB3 HIS A 3 5.984 0.577 -6.451 1.00 63.23 H new ATOM 0 HD2 HIS A 3 4.820 -2.154 -8.474 1.00 61.13 H new ATOM 0 HE1 HIS A 3 2.714 -2.801 -4.849 1.00 22.03 H new ATOM 0 HE2 HIS A 3 3.446 -3.851 -7.050 1.00 50.13 H new ATOM 60 N PHE A 4 1.878 0.990 -6.519 1.00 1.31 N ATOM 61 CA PHE A 4 0.511 0.674 -6.916 1.00 62.13 C ATOM 62 C PHE A 4 -0.149 1.871 -7.593 1.00 53.33 C ATOM 63 O PHE A 4 -1.177 1.733 -8.257 1.00 44.35 O ATOM 64 CB PHE A 4 -0.310 0.245 -5.699 1.00 31.03 C ATOM 65 CG PHE A 4 -0.191 -1.218 -5.380 1.00 62.03 C ATOM 66 CD1 PHE A 4 0.189 -1.637 -4.115 1.00 51.43 C ATOM 67 CD2 PHE A 4 -0.458 -2.175 -6.346 1.00 41.23 C ATOM 68 CE1 PHE A 4 0.299 -2.982 -3.819 1.00 23.12 C ATOM 69 CE2 PHE A 4 -0.350 -3.522 -6.056 1.00 3.54 C ATOM 70 CZ PHE A 4 0.031 -3.926 -4.791 1.00 14.33 C ATOM 0 H PHE A 4 2.061 0.890 -5.520 1.00 1.31 H new ATOM 0 HA PHE A 4 0.548 -0.150 -7.629 1.00 62.13 H new ATOM 0 HB2 PHE A 4 0.009 0.825 -4.833 1.00 31.03 H new ATOM 0 HB3 PHE A 4 -1.358 0.486 -5.875 1.00 31.03 H new ATOM 0 HD1 PHE A 4 0.402 -0.903 -3.351 1.00 51.43 H new ATOM 0 HD2 PHE A 4 -0.754 -1.865 -7.337 1.00 41.23 H new ATOM 0 HE1 PHE A 4 0.594 -3.295 -2.828 1.00 23.12 H new ATOM 0 HE2 PHE A 4 -0.563 -4.258 -6.817 1.00 3.54 H new ATOM 0 HZ PHE A 4 0.119 -4.978 -4.563 1.00 14.33 H new ATOM 80 N TRP A 5 0.447 3.045 -7.419 1.00 64.21 N ATOM 81 CA TRP A 5 -0.083 4.267 -8.012 1.00 41.24 C ATOM 82 C TRP A 5 0.014 4.221 -9.533 1.00 63.32 C ATOM 83 O TRP A 5 -0.860 4.727 -10.237 1.00 13.33 O ATOM 84 CB TRP A 5 0.670 5.486 -7.478 1.00 5.32 C ATOM 85 CG TRP A 5 2.034 5.653 -8.078 1.00 74.43 C ATOM 86 CD1 TRP A 5 2.985 4.685 -8.232 1.00 60.10 C ATOM 87 CD2 TRP A 5 2.597 6.859 -8.603 1.00 44.42 C ATOM 88 NE1 TRP A 5 4.106 5.218 -8.821 1.00 24.41 N ATOM 89 CE2 TRP A 5 3.894 6.550 -9.059 1.00 73.44 C ATOM 90 CE3 TRP A 5 2.133 8.171 -8.734 1.00 71.23 C ATOM 91 CZ2 TRP A 5 4.728 7.504 -9.635 1.00 10.34 C ATOM 92 CZ3 TRP A 5 2.962 9.117 -9.305 1.00 43.22 C ATOM 93 CH2 TRP A 5 4.248 8.780 -9.750 1.00 55.43 C ATOM 0 H TRP A 5 1.298 3.176 -6.872 1.00 64.21 H new ATOM 0 HA TRP A 5 -1.134 4.348 -7.736 1.00 41.24 H new ATOM 0 HB2 TRP A 5 0.082 6.382 -7.676 1.00 5.32 H new ATOM 0 HB3 TRP A 5 0.765 5.400 -6.396 1.00 5.32 H new ATOM 0 HD1 TRP A 5 2.872 3.653 -7.935 1.00 60.10 H new ATOM 0 HE1 TRP A 5 4.958 4.705 -9.045 1.00 24.41 H new ATOM 0 HE3 TRP A 5 1.144 8.440 -8.395 1.00 71.23 H new ATOM 0 HZ2 TRP A 5 5.719 7.246 -9.979 1.00 10.34 H new ATOM 0 HZ3 TRP A 5 2.613 10.134 -9.410 1.00 43.22 H new ATOM 0 HH2 TRP A 5 4.872 9.543 -10.192 1.00 55.43 H new ATOM 104 N HIS A 6 1.083 3.610 -10.035 1.00 71.14 N ATOM 105 CA HIS A 6 1.293 3.497 -11.474 1.00 61.13 C ATOM 106 C HIS A 6 1.153 2.048 -11.932 1.00 1.22 C ATOM 107 O HIS A 6 0.606 1.775 -13.000 1.00 73.41 O ATOM 108 CB HIS A 6 2.674 4.032 -11.853 1.00 4.32 C ATOM 109 CG HIS A 6 2.629 5.188 -12.804 1.00 53.20 C ATOM 110 ND1 HIS A 6 2.323 6.474 -12.411 1.00 41.35 N ATOM 111 CD2 HIS A 6 2.854 5.247 -14.137 1.00 70.04 C ATOM 112 CE1 HIS A 6 2.361 7.274 -13.463 1.00 34.35 C ATOM 113 NE2 HIS A 6 2.681 6.554 -14.522 1.00 71.35 N ATOM 0 H HIS A 6 1.816 3.186 -9.467 1.00 71.14 H new ATOM 0 HA HIS A 6 0.530 4.093 -11.975 1.00 61.13 H new ATOM 0 HB2 HIS A 6 3.197 4.338 -10.947 1.00 4.32 H new ATOM 0 HB3 HIS A 6 3.256 3.227 -12.301 1.00 4.32 H new ATOM 0 HD2 HIS A 6 3.120 4.420 -14.779 1.00 70.04 H new ATOM 0 HE1 HIS A 6 2.164 8.336 -13.457 1.00 34.35 H new ATOM 0 HE2 HIS A 6 2.783 6.910 -15.472 1.00 71.35 H new ATOM 121 N ARG A 7 1.652 1.125 -11.117 1.00 32.53 N ATOM 122 CA ARG A 7 1.584 -0.296 -11.439 1.00 10.31 C ATOM 123 C ARG A 7 0.154 -0.813 -11.317 1.00 33.25 C ATOM 124 O ARG A 7 -0.461 -1.208 -12.306 1.00 53.33 O ATOM 125 CB ARG A 7 2.507 -1.094 -10.517 1.00 23.31 C ATOM 126 CG ARG A 7 3.940 -0.587 -10.502 1.00 20.12 C ATOM 127 CD ARG A 7 4.909 -1.639 -11.019 1.00 53.02 C ATOM 128 NE ARG A 7 6.228 -1.518 -10.404 1.00 72.11 N ATOM 129 CZ ARG A 7 7.065 -0.517 -10.652 1.00 22.14 C ATOM 130 NH1 ARG A 7 6.722 0.445 -11.497 1.00 21.00 N ATOM 131 NH2 ARG A 7 8.248 -0.477 -10.053 1.00 5.24 N ATOM 0 H ARG A 7 2.108 1.335 -10.229 1.00 32.53 H new ATOM 0 HA ARG A 7 1.912 -0.426 -12.470 1.00 10.31 H new ATOM 0 HB2 ARG A 7 2.109 -1.063 -9.503 1.00 23.31 H new ATOM 0 HB3 ARG A 7 2.503 -2.138 -10.829 1.00 23.31 H new ATOM 0 HG2 ARG A 7 4.016 0.311 -11.115 1.00 20.12 H new ATOM 0 HG3 ARG A 7 4.216 -0.304 -9.486 1.00 20.12 H new ATOM 0 HD2 ARG A 7 4.506 -2.632 -10.820 1.00 53.02 H new ATOM 0 HD3 ARG A 7 5.003 -1.544 -12.101 1.00 53.02 H new ATOM 0 HE ARG A 7 6.523 -2.242 -9.748 1.00 72.11 H new ATOM 0 HH11 ARG A 7 5.813 0.418 -11.959 1.00 21.00 H new ATOM 0 HH12 ARG A 7 7.367 1.212 -11.685 1.00 21.00 H new ATOM 0 HH21 ARG A 7 8.515 -1.215 -9.402 1.00 5.24 H new ATOM 0 HH22 ARG A 7 8.890 0.292 -10.244 1.00 5.24 H new ATOM 145 N GLY A 8 -0.369 -0.809 -10.094 1.00 54.11 N ATOM 146 CA GLY A 8 -1.722 -1.281 -9.865 1.00 15.44 C ATOM 147 C GLY A 8 -2.747 -0.526 -10.689 1.00 30.24 C ATOM 148 O GLY A 8 -3.858 -1.011 -10.907 1.00 4.33 O ATOM 0 H GLY A 8 0.120 -0.487 -9.259 1.00 54.11 H new ATOM 0 HA2 GLY A 8 -1.779 -2.343 -10.105 1.00 15.44 H new ATOM 0 HA3 GLY A 8 -1.965 -1.180 -8.807 1.00 15.44 H new ATOM 152 N VAL A 9 -2.375 0.665 -11.147 1.00 21.22 N ATOM 153 CA VAL A 9 -3.270 1.488 -11.951 1.00 1.30 C ATOM 154 C VAL A 9 -3.084 1.210 -13.438 1.00 55.34 C ATOM 155 O VAL A 9 -3.904 1.615 -14.264 1.00 65.44 O ATOM 156 CB VAL A 9 -3.040 2.988 -11.688 1.00 15.42 C ATOM 157 CG1 VAL A 9 -4.036 3.827 -12.475 1.00 0.24 C ATOM 158 CG2 VAL A 9 -3.137 3.289 -10.200 1.00 24.44 C ATOM 0 H VAL A 9 -1.460 1.081 -10.975 1.00 21.22 H new ATOM 0 HA VAL A 9 -4.288 1.227 -11.660 1.00 1.30 H new ATOM 0 HB VAL A 9 -2.036 3.248 -12.024 1.00 15.42 H new ATOM 0 HG11 VAL A 9 -3.858 4.884 -12.277 1.00 0.24 H new ATOM 0 HG12 VAL A 9 -3.914 3.632 -13.540 1.00 0.24 H new ATOM 0 HG13 VAL A 9 -5.050 3.567 -12.172 1.00 0.24 H new ATOM 0 HG21 VAL A 9 -2.972 4.353 -10.033 1.00 24.44 H new ATOM 0 HG22 VAL A 9 -4.127 3.014 -9.837 1.00 24.44 H new ATOM 0 HG23 VAL A 9 -2.381 2.716 -9.663 1.00 24.44 H new ATOM 168 N THR A 10 -2.002 0.516 -13.775 1.00 4.13 N ATOM 169 CA THR A 10 -1.707 0.184 -15.163 1.00 34.11 C ATOM 170 C THR A 10 -2.901 -0.487 -15.833 1.00 12.13 C ATOM 171 O THR A 10 -3.001 -0.519 -17.059 1.00 53.34 O ATOM 172 CB THR A 10 -0.484 -0.745 -15.271 1.00 24.41 C ATOM 173 OG1 THR A 10 0.076 -0.667 -16.587 1.00 23.25 O ATOM 174 CG2 THR A 10 -0.868 -2.185 -14.963 1.00 10.54 C ATOM 0 H THR A 10 -1.314 0.172 -13.104 1.00 4.13 H new ATOM 0 HA THR A 10 -1.487 1.122 -15.672 1.00 34.11 H new ATOM 0 HB THR A 10 0.257 -0.419 -14.541 1.00 24.41 H new ATOM 0 HG1 THR A 10 0.854 -1.260 -16.647 1.00 23.25 H new ATOM 0 HG21 THR A 10 0.013 -2.822 -15.046 1.00 10.54 H new ATOM 0 HG22 THR A 10 -1.267 -2.247 -13.950 1.00 10.54 H new ATOM 0 HG23 THR A 10 -1.626 -2.519 -15.672 1.00 10.54 H new ATOM 182 N LYS A 11 -3.806 -1.022 -15.020 1.00 21.20 N ATOM 183 CA LYS A 11 -4.995 -1.691 -15.533 1.00 74.32 C ATOM 184 C LYS A 11 -5.734 -0.801 -16.528 1.00 64.51 C ATOM 185 O LYS A 11 -6.215 -1.273 -17.559 1.00 1.05 O ATOM 186 CB LYS A 11 -5.929 -2.071 -14.382 1.00 11.35 C ATOM 187 CG LYS A 11 -7.301 -1.424 -14.472 1.00 65.23 C ATOM 188 CD LYS A 11 -8.198 -1.857 -13.325 1.00 72.54 C ATOM 189 CE LYS A 11 -9.163 -2.952 -13.756 1.00 0.15 C ATOM 190 NZ LYS A 11 -10.002 -3.429 -12.621 1.00 65.33 N ATOM 0 H LYS A 11 -3.738 -1.005 -14.002 1.00 21.20 H new ATOM 0 HA LYS A 11 -4.677 -2.597 -16.049 1.00 74.32 H new ATOM 0 HB2 LYS A 11 -6.048 -3.154 -14.364 1.00 11.35 H new ATOM 0 HB3 LYS A 11 -5.464 -1.786 -13.438 1.00 11.35 H new ATOM 0 HG2 LYS A 11 -7.194 -0.339 -14.462 1.00 65.23 H new ATOM 0 HG3 LYS A 11 -7.768 -1.689 -15.420 1.00 65.23 H new ATOM 0 HD2 LYS A 11 -7.585 -2.215 -12.498 1.00 72.54 H new ATOM 0 HD3 LYS A 11 -8.760 -0.999 -12.957 1.00 72.54 H new ATOM 0 HE2 LYS A 11 -9.807 -2.576 -14.551 1.00 0.15 H new ATOM 0 HE3 LYS A 11 -8.601 -3.789 -14.170 1.00 0.15 H new ATOM 0 HZ1 LYS A 11 -10.646 -4.174 -12.955 1.00 65.33 H new ATOM 0 HZ2 LYS A 11 -9.389 -3.811 -11.873 1.00 65.33 H new ATOM 0 HZ3 LYS A 11 -10.557 -2.635 -12.242 1.00 65.33 H new ATOM 204 N ARG A 12 -5.818 0.487 -16.214 1.00 22.05 N ATOM 205 CA ARG A 12 -6.497 1.442 -17.080 1.00 51.34 C ATOM 206 C ARG A 12 -5.570 1.920 -18.194 1.00 53.24 C ATOM 207 O ARG A 12 -6.022 2.475 -19.196 1.00 61.33 O ATOM 208 CB ARG A 12 -6.993 2.639 -16.267 1.00 32.24 C ATOM 209 CG ARG A 12 -5.879 3.558 -15.795 1.00 2.45 C ATOM 210 CD ARG A 12 -5.566 4.630 -16.827 1.00 41.01 C ATOM 211 NE ARG A 12 -5.485 5.960 -16.229 1.00 32.23 N ATOM 212 CZ ARG A 12 -5.067 7.037 -16.884 1.00 70.45 C ATOM 213 NH1 ARG A 12 -4.694 6.941 -18.153 1.00 52.02 N ATOM 214 NH2 ARG A 12 -5.022 8.212 -16.271 1.00 43.42 N ATOM 0 H ARG A 12 -5.424 0.893 -15.366 1.00 22.05 H new ATOM 0 HA ARG A 12 -7.352 0.939 -17.532 1.00 51.34 H new ATOM 0 HB2 ARG A 12 -7.694 3.213 -16.873 1.00 32.24 H new ATOM 0 HB3 ARG A 12 -7.544 2.275 -15.400 1.00 32.24 H new ATOM 0 HG2 ARG A 12 -6.168 4.029 -14.856 1.00 2.45 H new ATOM 0 HG3 ARG A 12 -4.982 2.971 -15.595 1.00 2.45 H new ATOM 0 HD2 ARG A 12 -4.622 4.395 -17.318 1.00 41.01 H new ATOM 0 HD3 ARG A 12 -6.336 4.626 -17.599 1.00 41.01 H new ATOM 0 HE ARG A 12 -5.765 6.068 -15.254 1.00 32.23 H new ATOM 0 HH11 ARG A 12 -4.728 6.039 -18.628 1.00 52.02 H new ATOM 0 HH12 ARG A 12 -4.373 7.769 -18.654 1.00 52.02 H new ATOM 0 HH21 ARG A 12 -5.309 8.289 -15.295 1.00 43.42 H new ATOM 0 HH22 ARG A 12 -4.701 9.038 -16.775 1.00 43.42 H new ATOM 228 N SER A 13 -4.272 1.702 -18.011 1.00 61.14 N ATOM 229 CA SER A 13 -3.281 2.114 -18.998 1.00 41.05 C ATOM 230 C SER A 13 -3.037 1.006 -20.019 1.00 54.40 C ATOM 231 O SER A 13 -2.505 1.250 -21.103 1.00 3.45 O ATOM 232 CB SER A 13 -1.967 2.485 -18.309 1.00 1.44 C ATOM 233 OG SER A 13 -1.746 3.885 -18.351 1.00 34.42 O ATOM 0 H SER A 13 -3.882 1.242 -17.188 1.00 61.14 H new ATOM 0 HA SER A 13 -3.668 2.988 -19.521 1.00 41.05 H new ATOM 0 HB2 SER A 13 -1.988 2.148 -17.273 1.00 1.44 H new ATOM 0 HB3 SER A 13 -1.139 1.968 -18.795 1.00 1.44 H new ATOM 0 HG SER A 13 -0.901 4.096 -17.903 1.00 34.42 H new ATOM 239 N LEU A 14 -3.431 -0.212 -19.665 1.00 61.02 N ATOM 240 CA LEU A 14 -3.256 -1.359 -20.549 1.00 72.32 C ATOM 241 C LEU A 14 -4.554 -1.684 -21.283 1.00 4.02 C ATOM 242 O LEU A 14 -4.534 -2.173 -22.412 1.00 70.03 O ATOM 243 CB LEU A 14 -2.790 -2.578 -19.750 1.00 52.51 C ATOM 244 CG LEU A 14 -3.774 -3.115 -18.710 1.00 53.33 C ATOM 245 CD1 LEU A 14 -4.723 -4.121 -19.343 1.00 51.21 C ATOM 246 CD2 LEU A 14 -3.027 -3.744 -17.544 1.00 21.31 C ATOM 0 H LEU A 14 -3.874 -0.431 -18.772 1.00 61.02 H new ATOM 0 HA LEU A 14 -2.496 -1.104 -21.288 1.00 72.32 H new ATOM 0 HB2 LEU A 14 -2.559 -3.380 -20.451 1.00 52.51 H new ATOM 0 HB3 LEU A 14 -1.860 -2.321 -19.242 1.00 52.51 H new ATOM 0 HG LEU A 14 -4.363 -2.280 -18.330 1.00 53.33 H new ATOM 0 HD11 LEU A 14 -5.416 -4.492 -18.588 1.00 51.21 H new ATOM 0 HD12 LEU A 14 -5.283 -3.639 -20.144 1.00 51.21 H new ATOM 0 HD13 LEU A 14 -4.151 -4.954 -19.751 1.00 51.21 H new ATOM 0 HD21 LEU A 14 -3.743 -4.121 -16.814 1.00 21.31 H new ATOM 0 HD22 LEU A 14 -2.412 -4.567 -17.907 1.00 21.31 H new ATOM 0 HD23 LEU A 14 -2.389 -2.995 -17.074 1.00 21.31 H new ATOM 258 N SER A 15 -5.680 -1.407 -20.634 1.00 2.43 N ATOM 259 CA SER A 15 -6.987 -1.671 -21.224 1.00 0.44 C ATOM 260 C SER A 15 -6.930 -1.555 -22.744 1.00 13.42 C ATOM 261 O SER A 15 -7.240 -2.495 -23.476 1.00 25.13 O ATOM 262 CB SER A 15 -8.028 -0.698 -20.665 1.00 62.41 C ATOM 263 OG SER A 15 -7.472 0.113 -19.645 1.00 41.31 O ATOM 0 H SER A 15 -5.714 -1.000 -19.699 1.00 2.43 H new ATOM 0 HA SER A 15 -7.276 -2.690 -20.966 1.00 0.44 H new ATOM 0 HB2 SER A 15 -8.409 -0.067 -21.468 1.00 62.41 H new ATOM 0 HB3 SER A 15 -8.876 -1.256 -20.268 1.00 62.41 H new ATOM 0 HG SER A 15 -7.187 -0.452 -18.897 1.00 41.31 H new ATOM 269 N PRO A 16 -6.526 -0.372 -23.231 1.00 64.55 N ATOM 270 CA PRO A 16 -6.418 -0.104 -24.669 1.00 0.04 C ATOM 271 C PRO A 16 -5.274 -0.874 -25.318 1.00 65.51 C ATOM 272 O PRO A 16 -4.392 -0.285 -25.945 1.00 31.53 O ATOM 273 CB PRO A 16 -6.151 1.402 -24.729 1.00 41.00 C ATOM 274 CG PRO A 16 -5.522 1.728 -23.419 1.00 5.03 C ATOM 275 CD PRO A 16 -6.141 0.793 -22.417 1.00 75.05 C ATOM 0 HA PRO A 16 -7.312 -0.415 -25.210 1.00 0.04 H new ATOM 0 HB2 PRO A 16 -5.491 1.654 -25.559 1.00 41.00 H new ATOM 0 HB3 PRO A 16 -7.075 1.962 -24.875 1.00 41.00 H new ATOM 0 HG2 PRO A 16 -4.441 1.594 -23.461 1.00 5.03 H new ATOM 0 HG3 PRO A 16 -5.704 2.768 -23.147 1.00 5.03 H new ATOM 0 HD2 PRO A 16 -5.435 0.520 -21.633 1.00 75.05 H new ATOM 0 HD3 PRO A 16 -7.004 1.243 -21.926 1.00 75.05 H new ATOM 283 N HIS A 17 -5.293 -2.195 -25.165 1.00 51.20 N ATOM 284 CA HIS A 17 -4.257 -3.046 -25.738 1.00 63.22 C ATOM 285 C HIS A 17 -4.867 -4.294 -26.371 1.00 4.44 C ATOM 286 O HIS A 17 -6.081 -4.377 -26.554 1.00 71.44 O ATOM 287 CB HIS A 17 -3.245 -3.447 -24.664 1.00 70.43 C ATOM 288 CG HIS A 17 -3.748 -4.507 -23.733 1.00 73.23 C ATOM 289 ND1 HIS A 17 -2.915 -5.380 -23.066 1.00 73.54 N ATOM 290 CD2 HIS A 17 -5.008 -4.830 -23.358 1.00 60.40 C ATOM 291 CE1 HIS A 17 -3.641 -6.196 -22.323 1.00 21.24 C ATOM 292 NE2 HIS A 17 -4.914 -5.883 -22.481 1.00 72.13 N ATOM 0 H HIS A 17 -6.015 -2.698 -24.649 1.00 51.20 H new ATOM 0 HA HIS A 17 -3.745 -2.479 -26.516 1.00 63.22 H new ATOM 0 HB2 HIS A 17 -2.335 -3.802 -25.148 1.00 70.43 H new ATOM 0 HB3 HIS A 17 -2.974 -2.565 -24.084 1.00 70.43 H new ATOM 0 HD1 HIS A 17 -1.897 -5.394 -23.135 1.00 73.54 H new ATOM 0 HD2 HIS A 17 -5.917 -4.349 -23.687 1.00 60.40 H new ATOM 0 HE1 HIS A 17 -3.258 -6.985 -21.693 1.00 21.24 H new ATOM 300 N ARG A 18 -4.016 -5.259 -26.702 1.00 30.41 N ATOM 301 CA ARG A 18 -4.471 -6.501 -27.316 1.00 33.14 C ATOM 302 C ARG A 18 -5.666 -7.075 -26.560 1.00 12.12 C ATOM 303 O ARG A 18 -5.534 -7.626 -25.467 1.00 12.12 O ATOM 304 CB ARG A 18 -3.335 -7.525 -27.348 1.00 73.21 C ATOM 305 CG ARG A 18 -2.613 -7.592 -28.684 1.00 53.30 C ATOM 306 CD ARG A 18 -1.233 -8.213 -28.541 1.00 21.41 C ATOM 307 NE ARG A 18 -0.168 -7.237 -28.754 1.00 11.23 N ATOM 308 CZ ARG A 18 1.123 -7.513 -28.605 1.00 13.23 C ATOM 309 NH1 ARG A 18 1.507 -8.730 -28.244 1.00 54.35 N ATOM 310 NH2 ARG A 18 2.033 -6.571 -28.817 1.00 13.43 N ATOM 0 H ARG A 18 -3.008 -5.205 -26.556 1.00 30.41 H new ATOM 0 HA ARG A 18 -4.781 -6.280 -28.337 1.00 33.14 H new ATOM 0 HB2 ARG A 18 -2.615 -7.281 -26.567 1.00 73.21 H new ATOM 0 HB3 ARG A 18 -3.738 -8.510 -27.113 1.00 73.21 H new ATOM 0 HG2 ARG A 18 -3.204 -8.176 -29.389 1.00 53.30 H new ATOM 0 HG3 ARG A 18 -2.520 -6.589 -29.099 1.00 53.30 H new ATOM 0 HD2 ARG A 18 -1.133 -8.648 -27.546 1.00 21.41 H new ATOM 0 HD3 ARG A 18 -1.126 -9.028 -29.257 1.00 21.41 H new ATOM 0 HE ARG A 18 -0.430 -6.291 -29.033 1.00 11.23 H new ATOM 0 HH11 ARG A 18 0.810 -9.457 -28.080 1.00 54.35 H new ATOM 0 HH12 ARG A 18 2.499 -8.939 -28.130 1.00 54.35 H new ATOM 0 HH21 ARG A 18 1.742 -5.634 -29.095 1.00 13.43 H new ATOM 0 HH22 ARG A 18 3.024 -6.784 -28.702 1.00 13.43 H new ATOM 324 N PRO A 19 -6.861 -6.943 -27.154 1.00 54.11 N ATOM 325 CA PRO A 19 -8.103 -7.442 -26.555 1.00 2.31 C ATOM 326 C PRO A 19 -8.168 -8.965 -26.541 1.00 34.11 C ATOM 327 O PRO A 19 -9.134 -9.550 -26.048 1.00 45.44 O ATOM 328 CB PRO A 19 -9.192 -6.868 -27.465 1.00 44.11 C ATOM 329 CG PRO A 19 -8.517 -6.658 -28.777 1.00 31.32 C ATOM 330 CD PRO A 19 -7.093 -6.297 -28.457 1.00 61.00 C ATOM 0 HA PRO A 19 -8.201 -7.144 -25.511 1.00 2.31 H new ATOM 0 HB2 PRO A 19 -10.033 -7.555 -27.558 1.00 44.11 H new ATOM 0 HB3 PRO A 19 -9.587 -5.933 -27.069 1.00 44.11 H new ATOM 0 HG2 PRO A 19 -8.563 -7.559 -29.388 1.00 31.32 H new ATOM 0 HG3 PRO A 19 -9.003 -5.864 -29.343 1.00 31.32 H new ATOM 0 HD2 PRO A 19 -6.404 -6.667 -29.217 1.00 61.00 H new ATOM 0 HD3 PRO A 19 -6.955 -5.217 -28.400 1.00 61.00 H new ATOM 338 N ARG A 20 -7.136 -9.602 -27.084 1.00 32.33 N ATOM 339 CA ARG A 20 -7.078 -11.058 -27.134 1.00 23.11 C ATOM 340 C ARG A 20 -7.144 -11.654 -25.731 1.00 15.34 C ATOM 341 O ARG A 20 -8.130 -12.294 -25.363 1.00 21.21 O ATOM 342 CB ARG A 20 -5.796 -11.514 -27.833 1.00 25.44 C ATOM 343 CG ARG A 20 -5.271 -10.518 -28.854 1.00 24.25 C ATOM 344 CD ARG A 20 -4.314 -11.178 -29.835 1.00 13.32 C ATOM 345 NE ARG A 20 -4.324 -10.516 -31.137 1.00 24.22 N ATOM 346 CZ ARG A 20 -5.269 -10.705 -32.050 1.00 71.55 C ATOM 347 NH1 ARG A 20 -6.276 -11.532 -31.805 1.00 55.15 N ATOM 348 NH2 ARG A 20 -5.208 -10.067 -33.212 1.00 52.11 N ATOM 0 H ARG A 20 -6.329 -9.133 -27.495 1.00 32.33 H new ATOM 0 HA ARG A 20 -7.939 -11.412 -27.701 1.00 23.11 H new ATOM 0 HB2 ARG A 20 -5.026 -11.691 -27.082 1.00 25.44 H new ATOM 0 HB3 ARG A 20 -5.982 -12.466 -28.330 1.00 25.44 H new ATOM 0 HG2 ARG A 20 -6.107 -10.079 -29.399 1.00 24.25 H new ATOM 0 HG3 ARG A 20 -4.762 -9.703 -28.340 1.00 24.25 H new ATOM 0 HD2 ARG A 20 -3.304 -11.158 -29.426 1.00 13.32 H new ATOM 0 HD3 ARG A 20 -4.587 -12.226 -29.959 1.00 13.32 H new ATOM 0 HE ARG A 20 -3.563 -9.873 -31.357 1.00 24.22 H new ATOM 0 HH11 ARG A 20 -6.326 -12.025 -30.913 1.00 55.15 H new ATOM 0 HH12 ARG A 20 -7.001 -11.675 -32.508 1.00 55.15 H new ATOM 0 HH21 ARG A 20 -4.434 -9.431 -33.404 1.00 52.11 H new ATOM 0 HH22 ARG A 20 -5.935 -10.213 -33.913 1.00 52.11 H new ATOM 362 N HIS A 21 -6.089 -11.439 -24.951 1.00 55.51 N ATOM 363 CA HIS A 21 -6.028 -11.954 -23.588 1.00 13.10 C ATOM 364 C HIS A 21 -6.686 -10.984 -22.611 1.00 23.25 C ATOM 365 O HIS A 21 -6.991 -11.345 -21.474 1.00 4.12 O ATOM 366 CB HIS A 21 -4.576 -12.203 -23.179 1.00 12.51 C ATOM 367 CG HIS A 21 -3.742 -10.959 -23.146 1.00 62.24 C ATOM 368 ND1 HIS A 21 -2.571 -10.857 -22.426 1.00 23.43 N ATOM 369 CD2 HIS A 21 -3.914 -9.761 -23.753 1.00 20.42 C ATOM 370 CE1 HIS A 21 -2.059 -9.650 -22.589 1.00 35.23 C ATOM 371 NE2 HIS A 21 -2.855 -8.965 -23.390 1.00 73.52 N ATOM 0 H HIS A 21 -5.265 -10.912 -25.240 1.00 55.51 H new ATOM 0 HA HIS A 21 -6.573 -12.898 -23.557 1.00 13.10 H new ATOM 0 HB2 HIS A 21 -4.559 -12.668 -22.193 1.00 12.51 H new ATOM 0 HB3 HIS A 21 -4.128 -12.913 -23.874 1.00 12.51 H new ATOM 0 HD1 HIS A 21 -2.163 -11.598 -21.856 1.00 23.43 H new ATOM 0 HD2 HIS A 21 -4.732 -9.483 -24.402 1.00 20.42 H new ATOM 0 HE1 HIS A 21 -1.145 -9.286 -22.143 1.00 35.23 H new ATOM 379 N SER A 22 -6.900 -9.752 -23.061 1.00 33.22 N ATOM 380 CA SER A 22 -7.517 -8.729 -22.224 1.00 71.24 C ATOM 381 C SER A 22 -8.776 -9.266 -21.549 1.00 43.23 C ATOM 382 O SER A 22 -9.212 -8.746 -20.522 1.00 22.10 O ATOM 383 CB SER A 22 -7.860 -7.495 -23.061 1.00 30.01 C ATOM 384 OG SER A 22 -7.666 -6.305 -22.317 1.00 10.31 O ATOM 0 H SER A 22 -6.655 -9.438 -24.000 1.00 33.22 H new ATOM 0 HA SER A 22 -6.803 -8.448 -21.450 1.00 71.24 H new ATOM 0 HB2 SER A 22 -7.238 -7.474 -23.956 1.00 30.01 H new ATOM 0 HB3 SER A 22 -8.896 -7.554 -23.395 1.00 30.01 H new ATOM 0 HG SER A 22 -6.718 -6.216 -22.083 1.00 10.31 H new ATOM 390 N ARG A 23 -9.355 -10.309 -22.135 1.00 25.13 N ATOM 391 CA ARG A 23 -10.564 -10.916 -21.592 1.00 24.24 C ATOM 392 C ARG A 23 -10.314 -11.464 -20.190 1.00 32.35 C ATOM 393 O ARG A 23 -11.210 -11.469 -19.345 1.00 34.15 O ATOM 394 CB ARG A 23 -11.053 -12.038 -22.509 1.00 54.35 C ATOM 395 CG ARG A 23 -12.118 -11.593 -23.499 1.00 61.53 C ATOM 396 CD ARG A 23 -13.135 -12.695 -23.755 1.00 41.32 C ATOM 397 NE ARG A 23 -14.420 -12.161 -24.199 1.00 2.32 N ATOM 398 CZ ARG A 23 -14.658 -11.757 -25.442 1.00 32.03 C ATOM 399 NH1 ARG A 23 -13.704 -11.827 -26.360 1.00 1.25 N ATOM 400 NH2 ARG A 23 -15.854 -11.283 -25.769 1.00 4.12 N ATOM 0 H ARG A 23 -9.006 -10.751 -22.986 1.00 25.13 H new ATOM 0 HA ARG A 23 -11.332 -10.145 -21.531 1.00 24.24 H new ATOM 0 HB2 ARG A 23 -10.204 -12.443 -23.059 1.00 54.35 H new ATOM 0 HB3 ARG A 23 -11.452 -12.848 -21.898 1.00 54.35 H new ATOM 0 HG2 ARG A 23 -12.627 -10.709 -23.115 1.00 61.53 H new ATOM 0 HG3 ARG A 23 -11.646 -11.306 -24.439 1.00 61.53 H new ATOM 0 HD2 ARG A 23 -12.746 -13.379 -24.510 1.00 41.32 H new ATOM 0 HD3 ARG A 23 -13.279 -13.275 -22.843 1.00 41.32 H new ATOM 0 HE ARG A 23 -15.176 -12.095 -23.517 1.00 2.32 H new ATOM 0 HH11 ARG A 23 -12.784 -12.192 -26.113 1.00 1.25 H new ATOM 0 HH12 ARG A 23 -13.890 -11.516 -27.313 1.00 1.25 H new ATOM 0 HH21 ARG A 23 -16.591 -11.229 -25.066 1.00 4.12 H new ATOM 0 HH22 ARG A 23 -16.036 -10.973 -26.724 1.00 4.12 H new ATOM 414 N LEU A 24 -9.092 -11.926 -19.949 1.00 41.23 N ATOM 415 CA LEU A 24 -8.724 -12.477 -18.650 1.00 2.03 C ATOM 416 C LEU A 24 -7.997 -11.437 -17.803 1.00 40.02 C ATOM 417 O LEU A 24 -7.799 -11.628 -16.604 1.00 21.42 O ATOM 418 CB LEU A 24 -7.840 -13.713 -18.830 1.00 14.25 C ATOM 419 CG LEU A 24 -6.397 -13.449 -19.259 1.00 62.10 C ATOM 420 CD1 LEU A 24 -5.545 -13.063 -18.060 1.00 12.33 C ATOM 421 CD2 LEU A 24 -5.816 -14.671 -19.956 1.00 52.34 C ATOM 0 H LEU A 24 -8.339 -11.930 -20.637 1.00 41.23 H new ATOM 0 HA LEU A 24 -9.639 -12.764 -18.133 1.00 2.03 H new ATOM 0 HB2 LEU A 24 -7.823 -14.263 -17.889 1.00 14.25 H new ATOM 0 HB3 LEU A 24 -8.305 -14.363 -19.571 1.00 14.25 H new ATOM 0 HG LEU A 24 -6.395 -12.617 -19.963 1.00 62.10 H new ATOM 0 HD11 LEU A 24 -4.521 -12.879 -18.385 1.00 12.33 H new ATOM 0 HD12 LEU A 24 -5.948 -12.159 -17.603 1.00 12.33 H new ATOM 0 HD13 LEU A 24 -5.554 -13.873 -17.331 1.00 12.33 H new ATOM 0 HD21 LEU A 24 -4.788 -14.465 -20.255 1.00 52.34 H new ATOM 0 HD22 LEU A 24 -5.832 -15.521 -19.274 1.00 52.34 H new ATOM 0 HD23 LEU A 24 -6.411 -14.903 -20.839 1.00 52.34 H new ATOM 433 N GLN A 25 -7.604 -10.336 -18.436 1.00 32.10 N ATOM 434 CA GLN A 25 -6.901 -9.265 -17.740 1.00 22.32 C ATOM 435 C GLN A 25 -7.885 -8.253 -17.163 1.00 43.53 C ATOM 436 O GLN A 25 -7.672 -7.715 -16.077 1.00 5.25 O ATOM 437 CB GLN A 25 -5.927 -8.565 -18.689 1.00 51.20 C ATOM 438 CG GLN A 25 -6.112 -7.057 -18.746 1.00 44.10 C ATOM 439 CD GLN A 25 -5.691 -6.369 -17.463 1.00 5.53 C ATOM 440 OE1 GLN A 25 -4.657 -6.696 -16.879 1.00 44.25 O ATOM 441 NE2 GLN A 25 -6.491 -5.408 -17.015 1.00 73.44 N ATOM 0 H GLN A 25 -7.760 -10.163 -19.429 1.00 32.10 H new ATOM 0 HA GLN A 25 -6.340 -9.707 -16.917 1.00 22.32 H new ATOM 0 HB2 GLN A 25 -4.906 -8.786 -18.377 1.00 51.20 H new ATOM 0 HB3 GLN A 25 -6.050 -8.976 -19.691 1.00 51.20 H new ATOM 0 HG2 GLN A 25 -5.532 -6.655 -19.577 1.00 44.10 H new ATOM 0 HG3 GLN A 25 -7.159 -6.831 -18.949 1.00 44.10 H new ATOM 0 HE21 GLN A 25 -7.338 -5.169 -17.530 1.00 73.44 H new ATOM 0 HE22 GLN A 25 -6.258 -4.909 -16.156 1.00 73.44 H new ATOM 450 N ARG A 26 -8.962 -7.997 -17.898 1.00 41.25 N ATOM 451 CA ARG A 26 -9.978 -7.047 -17.461 1.00 22.23 C ATOM 452 C ARG A 26 -10.428 -7.351 -16.035 1.00 30.51 C ATOM 453 O ARG A 26 -10.385 -6.485 -15.162 1.00 5.24 O ATOM 454 CB ARG A 26 -11.181 -7.083 -18.405 1.00 44.03 C ATOM 455 CG ARG A 26 -12.470 -7.527 -17.733 1.00 44.05 C ATOM 456 CD ARG A 26 -13.629 -7.555 -18.717 1.00 33.02 C ATOM 457 NE ARG A 26 -14.022 -8.919 -19.061 1.00 51.11 N ATOM 458 CZ ARG A 26 -15.134 -9.218 -19.724 1.00 64.40 C ATOM 459 NH1 ARG A 26 -15.958 -8.255 -20.112 1.00 63.14 N ATOM 460 NH2 ARG A 26 -15.422 -10.484 -20.000 1.00 53.32 N ATOM 0 H ARG A 26 -9.154 -8.434 -18.799 1.00 41.25 H new ATOM 0 HA ARG A 26 -9.539 -6.049 -17.481 1.00 22.23 H new ATOM 0 HB2 ARG A 26 -11.327 -6.091 -18.832 1.00 44.03 H new ATOM 0 HB3 ARG A 26 -10.962 -7.757 -19.233 1.00 44.03 H new ATOM 0 HG2 ARG A 26 -12.334 -8.518 -17.301 1.00 44.05 H new ATOM 0 HG3 ARG A 26 -12.705 -6.851 -16.911 1.00 44.05 H new ATOM 0 HD2 ARG A 26 -14.482 -7.029 -18.288 1.00 33.02 H new ATOM 0 HD3 ARG A 26 -13.348 -7.019 -19.624 1.00 33.02 H new ATOM 0 HE ARG A 26 -13.410 -9.684 -18.777 1.00 51.11 H new ATOM 0 HH11 ARG A 26 -15.739 -7.281 -19.902 1.00 63.14 H new ATOM 0 HH12 ARG A 26 -16.811 -8.488 -20.621 1.00 63.14 H new ATOM 0 HH21 ARG A 26 -14.790 -11.227 -19.703 1.00 53.32 H new ATOM 0 HH22 ARG A 26 -16.276 -10.714 -20.509 1.00 53.32 H new TER 474 ARG A 26