USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 160 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.063) USER MOD Single : A 3 LYS NZ :NH3+ -111:sc= -0.0162 (180deg=-0.103) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 6 THR OG1 : rot -26:sc= -0.115 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.404 K(o=-0.4,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00782 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.179 0.717 -0.274 1.00 63.32 N ATOM 2 CA MET A 1 1.388 0.746 -1.089 1.00 42.42 C ATOM 3 C MET A 1 1.642 -0.612 -1.735 1.00 21.11 C ATOM 4 O MET A 1 1.993 -0.694 -2.912 1.00 70.00 O ATOM 5 CB MET A 1 2.593 1.153 -0.238 1.00 71.31 C ATOM 6 CG MET A 1 3.897 1.206 -1.017 1.00 50.53 C ATOM 7 SD MET A 1 4.493 2.891 -1.258 1.00 42.01 S ATOM 8 CE MET A 1 6.260 2.652 -1.088 1.00 1.31 C ATOM 0 H1 MET A 1 -0.048 1.681 0.044 1.00 63.32 H new ATOM 0 H2 MET A 1 -0.611 0.343 -0.838 1.00 63.32 H new ATOM 0 H3 MET A 1 0.333 0.106 0.554 1.00 63.32 H new ATOM 0 HA MET A 1 1.245 1.483 -1.880 1.00 42.42 H new ATOM 0 HB2 MET A 1 2.402 2.132 0.202 1.00 71.31 H new ATOM 0 HB3 MET A 1 2.700 0.448 0.586 1.00 71.31 H new ATOM 0 HG2 MET A 1 4.655 0.628 -0.488 1.00 50.53 H new ATOM 0 HG3 MET A 1 3.755 0.732 -1.988 1.00 50.53 H new ATOM 0 HE1 MET A 1 6.770 3.607 -1.212 1.00 1.31 H new ATOM 0 HE2 MET A 1 6.479 2.249 -0.099 1.00 1.31 H new ATOM 0 HE3 MET A 1 6.608 1.954 -1.849 1.00 1.31 H new ATOM 18 N TRP A 2 1.463 -1.674 -0.958 1.00 11.12 N ATOM 19 CA TRP A 2 1.673 -3.029 -1.455 1.00 43.10 C ATOM 20 C TRP A 2 0.350 -3.676 -1.849 1.00 41.54 C ATOM 21 O TRP A 2 0.301 -4.515 -2.749 1.00 22.02 O ATOM 22 CB TRP A 2 2.375 -3.880 -0.395 1.00 41.24 C ATOM 23 CG TRP A 2 3.834 -3.568 -0.254 1.00 2.11 C ATOM 24 CD1 TRP A 2 4.409 -2.737 0.664 1.00 4.43 C ATOM 25 CD2 TRP A 2 4.902 -4.082 -1.057 1.00 42.23 C ATOM 26 NE1 TRP A 2 5.771 -2.703 0.480 1.00 13.32 N ATOM 27 CE2 TRP A 2 6.098 -3.520 -0.569 1.00 62.11 C ATOM 28 CE3 TRP A 2 4.965 -4.963 -2.140 1.00 31.22 C ATOM 29 CZ2 TRP A 2 7.340 -3.811 -1.128 1.00 74.42 C ATOM 30 CZ3 TRP A 2 6.198 -5.251 -2.694 1.00 33.12 C ATOM 31 CH2 TRP A 2 7.371 -4.677 -2.187 1.00 65.42 C ATOM 0 H TRP A 2 1.173 -1.623 0.019 1.00 11.12 H new ATOM 0 HA TRP A 2 2.305 -2.970 -2.341 1.00 43.10 H new ATOM 0 HB2 TRP A 2 1.884 -3.728 0.566 1.00 41.24 H new ATOM 0 HB3 TRP A 2 2.259 -4.933 -0.650 1.00 41.24 H new ATOM 0 HD1 TRP A 2 3.873 -2.187 1.423 1.00 4.43 H new ATOM 0 HE1 TRP A 2 6.431 -2.158 1.035 1.00 13.32 H new ATOM 0 HE3 TRP A 2 4.066 -5.411 -2.537 1.00 31.22 H new ATOM 0 HZ2 TRP A 2 8.246 -3.369 -0.740 1.00 74.42 H new ATOM 0 HZ3 TRP A 2 6.258 -5.930 -3.532 1.00 33.12 H new ATOM 0 HH2 TRP A 2 8.319 -4.923 -2.641 1.00 65.42 H new ATOM 42 N LYS A 3 -0.722 -3.280 -1.172 1.00 11.13 N ATOM 43 CA LYS A 3 -2.047 -3.820 -1.452 1.00 53.41 C ATOM 44 C LYS A 3 -2.683 -3.111 -2.644 1.00 4.51 C ATOM 45 O LYS A 3 -3.706 -3.551 -3.169 1.00 64.22 O ATOM 46 CB LYS A 3 -2.948 -3.680 -0.223 1.00 21.03 C ATOM 47 CG LYS A 3 -3.152 -2.242 0.222 1.00 61.02 C ATOM 48 CD LYS A 3 -3.047 -2.105 1.731 1.00 4.25 C ATOM 49 CE LYS A 3 -4.278 -2.663 2.429 1.00 25.20 C ATOM 50 NZ LYS A 3 -4.051 -4.047 2.931 1.00 42.30 N ATOM 0 H LYS A 3 -0.699 -2.586 -0.425 1.00 11.13 H new ATOM 0 HA LYS A 3 -1.937 -4.877 -1.696 1.00 53.41 H new ATOM 0 HB2 LYS A 3 -3.919 -4.125 -0.442 1.00 21.03 H new ATOM 0 HB3 LYS A 3 -2.516 -4.248 0.601 1.00 21.03 H new ATOM 0 HG2 LYS A 3 -2.408 -1.604 -0.255 1.00 61.02 H new ATOM 0 HG3 LYS A 3 -4.130 -1.893 -0.109 1.00 61.02 H new ATOM 0 HD2 LYS A 3 -2.159 -2.629 2.084 1.00 4.25 H new ATOM 0 HD3 LYS A 3 -2.923 -1.055 1.994 1.00 4.25 H new ATOM 0 HE2 LYS A 3 -4.549 -2.014 3.262 1.00 25.20 H new ATOM 0 HE3 LYS A 3 -5.120 -2.661 1.737 1.00 25.20 H new ATOM 0 HZ1 LYS A 3 -4.624 -4.715 2.378 1.00 42.30 H new ATOM 0 HZ2 LYS A 3 -3.045 -4.291 2.834 1.00 42.30 H new ATOM 0 HZ3 LYS A 3 -4.325 -4.102 3.933 1.00 42.30 H new ATOM 64 N THR A 4 -2.069 -2.010 -3.068 1.00 11.11 N ATOM 65 CA THR A 4 -2.574 -1.240 -4.198 1.00 34.33 C ATOM 66 C THR A 4 -2.852 -2.141 -5.396 1.00 44.42 C ATOM 67 O THR A 4 -3.973 -2.219 -5.898 1.00 33.54 O ATOM 68 CB THR A 4 -1.582 -0.139 -4.616 1.00 11.00 C ATOM 69 OG1 THR A 4 -0.432 -0.166 -3.763 1.00 61.34 O ATOM 70 CG2 THR A 4 -2.236 1.233 -4.549 1.00 75.35 C ATOM 0 H THR A 4 -1.221 -1.632 -2.645 1.00 11.11 H new ATOM 0 HA THR A 4 -3.505 -0.775 -3.873 1.00 34.33 H new ATOM 0 HB THR A 4 -1.276 -0.329 -5.645 1.00 11.00 H new ATOM 0 HG1 THR A 4 0.195 0.536 -4.036 1.00 61.34 H new ATOM 0 HG21 THR A 4 -1.516 1.994 -4.849 1.00 75.35 H new ATOM 0 HG22 THR A 4 -3.094 1.260 -5.221 1.00 75.35 H new ATOM 0 HG23 THR A 4 -2.568 1.429 -3.529 1.00 75.35 H new ATOM 78 N PRO A 5 -1.807 -2.837 -5.868 1.00 31.51 N ATOM 79 CA PRO A 5 -1.914 -3.746 -7.013 1.00 72.31 C ATOM 80 C PRO A 5 -2.726 -4.995 -6.688 1.00 31.41 C ATOM 81 O PRO A 5 -3.531 -5.455 -7.499 1.00 50.41 O ATOM 82 CB PRO A 5 -0.459 -4.117 -7.309 1.00 43.33 C ATOM 83 CG PRO A 5 0.250 -3.934 -6.012 1.00 2.12 C ATOM 84 CD PRO A 5 -0.441 -2.792 -5.319 1.00 73.33 C ATOM 0 HA PRO A 5 -2.430 -3.282 -7.854 1.00 72.31 H new ATOM 0 HB2 PRO A 5 -0.377 -5.144 -7.664 1.00 43.33 H new ATOM 0 HB3 PRO A 5 -0.037 -3.477 -8.084 1.00 43.33 H new ATOM 0 HG2 PRO A 5 0.203 -4.842 -5.410 1.00 2.12 H new ATOM 0 HG3 PRO A 5 1.305 -3.712 -6.172 1.00 2.12 H new ATOM 0 HD2 PRO A 5 -0.439 -2.918 -4.236 1.00 73.33 H new ATOM 0 HD3 PRO A 5 0.046 -1.840 -5.530 1.00 73.33 H new ATOM 92 N THR A 6 -2.510 -5.542 -5.495 1.00 74.24 N ATOM 93 CA THR A 6 -3.222 -6.739 -5.063 1.00 44.33 C ATOM 94 C THR A 6 -4.730 -6.550 -5.170 1.00 15.04 C ATOM 95 O THR A 6 -5.466 -7.495 -5.460 1.00 2.32 O ATOM 96 CB THR A 6 -2.863 -7.112 -3.612 1.00 53.14 C ATOM 97 OG1 THR A 6 -3.465 -6.182 -2.705 1.00 33.54 O ATOM 98 CG2 THR A 6 -1.355 -7.120 -3.412 1.00 53.23 C ATOM 0 H THR A 6 -1.848 -5.175 -4.811 1.00 74.24 H new ATOM 0 HA THR A 6 -2.913 -7.548 -5.725 1.00 44.33 H new ATOM 0 HB THR A 6 -3.245 -8.113 -3.412 1.00 53.14 H new ATOM 0 HG1 THR A 6 -3.610 -5.327 -3.162 1.00 33.54 H new ATOM 0 HG21 THR A 6 -1.126 -7.386 -2.380 1.00 53.23 H new ATOM 0 HG22 THR A 6 -0.903 -7.850 -4.084 1.00 53.23 H new ATOM 0 HG23 THR A 6 -0.954 -6.130 -3.629 1.00 53.23 H new ATOM 106 N LEU A 7 -5.187 -5.325 -4.934 1.00 3.20 N ATOM 107 CA LEU A 7 -6.610 -5.012 -5.004 1.00 42.32 C ATOM 108 C LEU A 7 -7.001 -4.566 -6.410 1.00 4.04 C ATOM 109 O LEU A 7 -8.184 -4.491 -6.743 1.00 4.14 O ATOM 110 CB LEU A 7 -6.962 -3.919 -3.994 1.00 11.43 C ATOM 111 CG LEU A 7 -6.763 -4.277 -2.521 1.00 4.24 C ATOM 112 CD1 LEU A 7 -6.556 -3.020 -1.689 1.00 34.40 C ATOM 113 CD2 LEU A 7 -7.950 -5.074 -2.000 1.00 64.22 C ATOM 0 H LEU A 7 -4.593 -4.532 -4.692 1.00 3.20 H new ATOM 0 HA LEU A 7 -7.168 -5.916 -4.761 1.00 42.32 H new ATOM 0 HB2 LEU A 7 -6.360 -3.038 -4.218 1.00 11.43 H new ATOM 0 HB3 LEU A 7 -8.005 -3.638 -4.141 1.00 11.43 H new ATOM 0 HG LEU A 7 -5.870 -4.896 -2.435 1.00 4.24 H new ATOM 0 HD11 LEU A 7 -6.416 -3.295 -0.643 1.00 34.40 H new ATOM 0 HD12 LEU A 7 -5.674 -2.489 -2.046 1.00 34.40 H new ATOM 0 HD13 LEU A 7 -7.430 -2.375 -1.781 1.00 34.40 H new ATOM 0 HD21 LEU A 7 -7.791 -5.320 -0.950 1.00 64.22 H new ATOM 0 HD22 LEU A 7 -8.859 -4.480 -2.100 1.00 64.22 H new ATOM 0 HD23 LEU A 7 -8.052 -5.993 -2.576 1.00 64.22 H new ATOM 125 N LYS A 8 -5.999 -4.273 -7.232 1.00 2.03 N ATOM 126 CA LYS A 8 -6.236 -3.838 -8.603 1.00 61.11 C ATOM 127 C LYS A 8 -6.303 -5.033 -9.549 1.00 12.11 C ATOM 128 O LYS A 8 -7.341 -5.299 -10.155 1.00 34.53 O ATOM 129 CB LYS A 8 -5.132 -2.879 -9.054 1.00 1.12 C ATOM 130 CG LYS A 8 -5.451 -2.149 -10.347 1.00 13.53 C ATOM 131 CD LYS A 8 -4.988 -0.702 -10.299 1.00 71.12 C ATOM 132 CE LYS A 8 -3.552 -0.561 -10.780 1.00 1.33 C ATOM 133 NZ LYS A 8 -3.478 0.057 -12.133 1.00 31.41 N ATOM 0 H LYS A 8 -5.014 -4.329 -6.972 1.00 2.03 H new ATOM 0 HA LYS A 8 -7.194 -3.319 -8.632 1.00 61.11 H new ATOM 0 HB2 LYS A 8 -4.955 -2.146 -8.267 1.00 1.12 H new ATOM 0 HB3 LYS A 8 -4.206 -3.439 -9.182 1.00 1.12 H new ATOM 0 HG2 LYS A 8 -4.970 -2.658 -11.182 1.00 13.53 H new ATOM 0 HG3 LYS A 8 -6.525 -2.183 -10.529 1.00 13.53 H new ATOM 0 HD2 LYS A 8 -5.642 -0.089 -10.918 1.00 71.12 H new ATOM 0 HD3 LYS A 8 -5.070 -0.326 -9.279 1.00 71.12 H new ATOM 0 HE2 LYS A 8 -2.990 0.048 -10.072 1.00 1.33 H new ATOM 0 HE3 LYS A 8 -3.079 -1.543 -10.803 1.00 1.33 H new ATOM 0 HZ1 LYS A 8 -2.483 0.136 -12.425 1.00 31.41 H new ATOM 0 HZ2 LYS A 8 -3.993 -0.537 -12.814 1.00 31.41 H new ATOM 0 HZ3 LYS A 8 -3.907 1.004 -12.106 1.00 31.41 H new ATOM 147 N TYR A 9 -5.191 -5.749 -9.669 1.00 73.34 N ATOM 148 CA TYR A 9 -5.124 -6.915 -10.542 1.00 72.43 C ATOM 149 C TYR A 9 -5.651 -8.159 -9.832 1.00 11.40 C ATOM 150 O TYR A 9 -6.414 -8.938 -10.403 1.00 54.31 O ATOM 151 CB TYR A 9 -3.685 -7.150 -11.005 1.00 73.10 C ATOM 152 CG TYR A 9 -3.508 -7.054 -12.504 1.00 21.15 C ATOM 153 CD1 TYR A 9 -3.402 -5.820 -13.132 1.00 41.44 C ATOM 154 CD2 TYR A 9 -3.447 -8.197 -13.291 1.00 33.44 C ATOM 155 CE1 TYR A 9 -3.240 -5.727 -14.501 1.00 54.23 C ATOM 156 CE2 TYR A 9 -3.284 -8.114 -14.660 1.00 35.22 C ATOM 157 CZ TYR A 9 -3.182 -6.877 -15.261 1.00 2.25 C ATOM 158 OH TYR A 9 -3.021 -6.790 -16.624 1.00 40.34 O ATOM 0 H TYR A 9 -4.324 -5.543 -9.173 1.00 73.34 H new ATOM 0 HA TYR A 9 -5.752 -6.722 -11.412 1.00 72.43 H new ATOM 0 HB2 TYR A 9 -3.034 -6.421 -10.523 1.00 73.10 H new ATOM 0 HB3 TYR A 9 -3.361 -8.136 -10.672 1.00 73.10 H new ATOM 0 HD1 TYR A 9 -3.447 -4.918 -12.540 1.00 41.44 H new ATOM 0 HD2 TYR A 9 -3.528 -9.168 -12.824 1.00 33.44 H new ATOM 0 HE1 TYR A 9 -3.159 -4.759 -14.974 1.00 54.23 H new ATOM 0 HE2 TYR A 9 -3.237 -9.013 -15.257 1.00 35.22 H new ATOM 0 HH TYR A 9 -2.999 -7.691 -17.009 1.00 40.34 H new ATOM 168 N PHE A 10 -5.238 -8.337 -8.582 1.00 31.24 N ATOM 169 CA PHE A 10 -5.667 -9.485 -7.791 1.00 72.34 C ATOM 170 C PHE A 10 -6.990 -9.197 -7.088 1.00 33.41 C ATOM 171 O PHE A 10 -7.558 -10.068 -6.429 1.00 42.41 O ATOM 172 CB PHE A 10 -4.597 -9.850 -6.760 1.00 72.13 C ATOM 173 CG PHE A 10 -3.782 -11.052 -7.142 1.00 63.23 C ATOM 174 CD1 PHE A 10 -4.237 -12.331 -6.866 1.00 35.21 C ATOM 175 CD2 PHE A 10 -2.560 -10.903 -7.778 1.00 62.32 C ATOM 176 CE1 PHE A 10 -3.489 -13.439 -7.216 1.00 4.24 C ATOM 177 CE2 PHE A 10 -1.807 -12.007 -8.131 1.00 24.42 C ATOM 178 CZ PHE A 10 -2.272 -13.277 -7.850 1.00 13.11 C ATOM 0 H PHE A 10 -4.607 -7.701 -8.095 1.00 31.24 H new ATOM 0 HA PHE A 10 -5.811 -10.327 -8.468 1.00 72.34 H new ATOM 0 HB2 PHE A 10 -3.931 -8.998 -6.622 1.00 72.13 H new ATOM 0 HB3 PHE A 10 -5.078 -10.037 -5.800 1.00 72.13 H new ATOM 0 HD1 PHE A 10 -5.188 -12.464 -6.371 1.00 35.21 H new ATOM 0 HD2 PHE A 10 -2.192 -9.912 -8.001 1.00 62.32 H new ATOM 0 HE1 PHE A 10 -3.855 -14.431 -6.994 1.00 4.24 H new ATOM 0 HE2 PHE A 10 -0.856 -11.877 -8.626 1.00 24.42 H new ATOM 0 HZ PHE A 10 -1.686 -14.141 -8.125 1.00 13.11 H new ATOM 188 N GLY A 11 -7.476 -7.968 -7.233 1.00 22.11 N ATOM 189 CA GLY A 11 -8.728 -7.586 -6.606 1.00 25.12 C ATOM 190 C GLY A 11 -9.846 -8.565 -6.901 1.00 34.20 C ATOM 191 O GLY A 11 -10.388 -9.193 -5.992 1.00 4.23 O ATOM 0 H GLY A 11 -7.025 -7.230 -7.774 1.00 22.11 H new ATOM 0 HA2 GLY A 11 -8.585 -7.517 -5.528 1.00 25.12 H new ATOM 0 HA3 GLY A 11 -9.017 -6.594 -6.953 1.00 25.12 H new ATOM 195 N GLY A 12 -10.196 -8.695 -8.177 1.00 63.34 N ATOM 196 CA GLY A 12 -11.257 -9.605 -8.567 1.00 30.21 C ATOM 197 C GLY A 12 -11.013 -11.021 -8.084 1.00 33.13 C ATOM 198 O GLY A 12 -11.953 -11.801 -7.926 1.00 25.34 O ATOM 0 H GLY A 12 -9.763 -8.186 -8.948 1.00 63.34 H new ATOM 0 HA2 GLY A 12 -12.205 -9.246 -8.166 1.00 30.21 H new ATOM 0 HA3 GLY A 12 -11.350 -9.606 -9.653 1.00 30.21 H new ATOM 202 N PHE A 13 -9.749 -11.355 -7.850 1.00 25.31 N ATOM 203 CA PHE A 13 -9.383 -12.688 -7.385 1.00 35.25 C ATOM 204 C PHE A 13 -9.578 -12.810 -5.876 1.00 2.31 C ATOM 205 O PHE A 13 -9.913 -13.878 -5.367 1.00 21.32 O ATOM 206 CB PHE A 13 -7.930 -12.999 -7.750 1.00 14.14 C ATOM 207 CG PHE A 13 -7.542 -14.428 -7.501 1.00 74.41 C ATOM 208 CD1 PHE A 13 -7.447 -14.920 -6.209 1.00 53.22 C ATOM 209 CD2 PHE A 13 -7.272 -15.281 -8.560 1.00 11.24 C ATOM 210 CE1 PHE A 13 -7.091 -16.235 -5.977 1.00 1.11 C ATOM 211 CE2 PHE A 13 -6.916 -16.597 -8.334 1.00 4.24 C ATOM 212 CZ PHE A 13 -6.824 -17.074 -7.041 1.00 24.13 C ATOM 0 H PHE A 13 -8.960 -10.721 -7.975 1.00 25.31 H new ATOM 0 HA PHE A 13 -10.035 -13.409 -7.878 1.00 35.25 H new ATOM 0 HB2 PHE A 13 -7.770 -12.766 -8.803 1.00 14.14 H new ATOM 0 HB3 PHE A 13 -7.272 -12.347 -7.176 1.00 14.14 H new ATOM 0 HD1 PHE A 13 -7.654 -14.268 -5.373 1.00 53.22 H new ATOM 0 HD2 PHE A 13 -7.341 -14.913 -9.573 1.00 11.24 H new ATOM 0 HE1 PHE A 13 -7.022 -16.606 -4.965 1.00 1.11 H new ATOM 0 HE2 PHE A 13 -6.710 -17.252 -9.168 1.00 4.24 H new ATOM 0 HZ PHE A 13 -6.544 -18.102 -6.862 1.00 24.13 H new ATOM 222 N ASN A 14 -9.364 -11.706 -5.167 1.00 61.00 N ATOM 223 CA ASN A 14 -9.514 -11.688 -3.716 1.00 70.25 C ATOM 224 C ASN A 14 -10.976 -11.870 -3.319 1.00 4.24 C ATOM 225 O ASN A 14 -11.294 -12.037 -2.141 1.00 65.30 O ATOM 226 CB ASN A 14 -8.977 -10.375 -3.143 1.00 72.04 C ATOM 227 CG ASN A 14 -7.479 -10.231 -3.332 1.00 33.40 C ATOM 228 OD1 ASN A 14 -7.012 -9.311 -4.003 1.00 54.00 O ATOM 229 ND2 ASN A 14 -6.718 -11.144 -2.739 1.00 74.00 N ATOM 0 H ASN A 14 -9.086 -10.813 -5.573 1.00 61.00 H new ATOM 0 HA ASN A 14 -8.938 -12.517 -3.305 1.00 70.25 H new ATOM 0 HB2 ASN A 14 -9.483 -9.538 -3.624 1.00 72.04 H new ATOM 0 HB3 ASN A 14 -9.213 -10.322 -2.080 1.00 72.04 H new ATOM 0 HD21 ASN A 14 -5.703 -11.099 -2.831 1.00 74.00 H new ATOM 0 HD22 ASN A 14 -7.149 -11.890 -2.192 1.00 74.00 H new ATOM 236 N PHE A 15 -11.861 -11.836 -4.309 1.00 33.02 N ATOM 237 CA PHE A 15 -13.290 -11.996 -4.063 1.00 24.52 C ATOM 238 C PHE A 15 -13.547 -13.124 -3.067 1.00 3.30 C ATOM 239 O PHE A 15 -14.496 -13.071 -2.285 1.00 4.14 O ATOM 240 CB PHE A 15 -14.026 -12.281 -5.374 1.00 23.13 C ATOM 241 CG PHE A 15 -14.986 -11.196 -5.770 1.00 4.10 C ATOM 242 CD1 PHE A 15 -14.742 -9.877 -5.423 1.00 14.11 C ATOM 243 CD2 PHE A 15 -16.131 -11.495 -6.489 1.00 74.23 C ATOM 244 CE1 PHE A 15 -15.623 -8.876 -5.786 1.00 54.23 C ATOM 245 CE2 PHE A 15 -17.016 -10.498 -6.856 1.00 22.41 C ATOM 246 CZ PHE A 15 -16.762 -9.187 -6.503 1.00 32.31 C ATOM 0 H PHE A 15 -11.614 -11.699 -5.289 1.00 33.02 H new ATOM 0 HA PHE A 15 -13.667 -11.066 -3.638 1.00 24.52 H new ATOM 0 HB2 PHE A 15 -13.294 -12.416 -6.170 1.00 23.13 H new ATOM 0 HB3 PHE A 15 -14.571 -13.220 -5.279 1.00 23.13 H new ATOM 0 HD1 PHE A 15 -13.853 -9.628 -4.862 1.00 14.11 H new ATOM 0 HD2 PHE A 15 -16.335 -12.519 -6.766 1.00 74.23 H new ATOM 0 HE1 PHE A 15 -15.421 -7.852 -5.509 1.00 54.23 H new ATOM 0 HE2 PHE A 15 -17.905 -10.744 -7.418 1.00 22.41 H new ATOM 0 HZ PHE A 15 -17.453 -8.407 -6.787 1.00 32.31 H new ATOM 256 N SER A 16 -12.694 -14.143 -3.103 1.00 74.01 N ATOM 257 CA SER A 16 -12.831 -15.286 -2.208 1.00 1.45 C ATOM 258 C SER A 16 -12.419 -14.914 -0.786 1.00 74.02 C ATOM 259 O SER A 16 -13.004 -15.393 0.185 1.00 1.12 O ATOM 260 CB SER A 16 -11.982 -16.456 -2.707 1.00 23.22 C ATOM 261 OG SER A 16 -10.663 -16.036 -3.013 1.00 15.21 O ATOM 0 H SER A 16 -11.901 -14.200 -3.742 1.00 74.01 H new ATOM 0 HA SER A 16 -13.879 -15.585 -2.198 1.00 1.45 H new ATOM 0 HB2 SER A 16 -11.951 -17.237 -1.947 1.00 23.22 H new ATOM 0 HB3 SER A 16 -12.443 -16.892 -3.593 1.00 23.22 H new ATOM 0 HG SER A 16 -10.140 -16.803 -3.328 1.00 15.21 H new ATOM 267 N GLN A 17 -11.409 -14.057 -0.674 1.00 75.31 N ATOM 268 CA GLN A 17 -10.919 -13.622 0.628 1.00 42.40 C ATOM 269 C GLN A 17 -11.605 -12.331 1.064 1.00 22.34 C ATOM 270 O GLN A 17 -12.198 -12.266 2.141 1.00 33.23 O ATOM 271 CB GLN A 17 -9.403 -13.418 0.583 1.00 15.44 C ATOM 272 CG GLN A 17 -8.676 -14.000 1.784 1.00 4.12 C ATOM 273 CD GLN A 17 -7.211 -14.274 1.503 1.00 75.25 C ATOM 274 OE1 GLN A 17 -6.740 -15.403 1.648 1.00 53.42 O ATOM 275 NE2 GLN A 17 -6.483 -13.241 1.097 1.00 63.13 N ATOM 0 H GLN A 17 -10.915 -13.651 -1.468 1.00 75.31 H new ATOM 0 HA GLN A 17 -11.153 -14.400 1.355 1.00 42.40 H new ATOM 0 HB2 GLN A 17 -9.010 -13.874 -0.326 1.00 15.44 H new ATOM 0 HB3 GLN A 17 -9.190 -12.351 0.522 1.00 15.44 H new ATOM 0 HG2 GLN A 17 -8.758 -13.309 2.623 1.00 4.12 H new ATOM 0 HG3 GLN A 17 -9.164 -14.927 2.085 1.00 4.12 H new ATOM 0 HE21 GLN A 17 -6.915 -12.323 0.991 1.00 63.13 H new ATOM 0 HE22 GLN A 17 -5.492 -13.365 0.891 1.00 63.13 H new ATOM 284 N ILE A 18 -11.519 -11.307 0.222 1.00 60.30 N ATOM 285 CA ILE A 18 -12.132 -10.019 0.521 1.00 33.30 C ATOM 286 C ILE A 18 -13.651 -10.093 0.405 1.00 61.33 C ATOM 287 O ILE A 18 -14.358 -9.142 0.742 1.00 64.33 O ATOM 288 CB ILE A 18 -11.610 -8.916 -0.418 1.00 0.44 C ATOM 289 CG1 ILE A 18 -11.972 -9.237 -1.869 1.00 42.22 C ATOM 290 CG2 ILE A 18 -10.105 -8.758 -0.264 1.00 24.03 C ATOM 291 CD1 ILE A 18 -12.849 -8.190 -2.519 1.00 50.11 C ATOM 0 H ILE A 18 -11.031 -11.344 -0.673 1.00 60.30 H new ATOM 0 HA ILE A 18 -11.860 -9.770 1.547 1.00 33.30 H new ATOM 0 HB ILE A 18 -12.084 -7.973 -0.146 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -11.055 -9.342 -2.449 1.00 42.22 H new ATOM 0 HG13 ILE A 18 -12.483 -10.199 -1.903 1.00 42.22 H new ATOM 0 HG21 ILE A 18 -9.751 -7.975 -0.934 1.00 24.03 H new ATOM 0 HG22 ILE A 18 -9.871 -8.488 0.766 1.00 24.03 H new ATOM 0 HG23 ILE A 18 -9.613 -9.698 -0.513 1.00 24.03 H new ATOM 0 HD11 ILE A 18 -13.066 -8.483 -3.546 1.00 50.11 H new ATOM 0 HD12 ILE A 18 -13.782 -8.101 -1.963 1.00 50.11 H new ATOM 0 HD13 ILE A 18 -12.332 -7.230 -2.517 1.00 50.11 H new ATOM 303 N LEU A 19 -14.147 -11.229 -0.073 1.00 34.23 N ATOM 304 CA LEU A 19 -15.584 -11.429 -0.232 1.00 23.31 C ATOM 305 C LEU A 19 -16.369 -10.431 0.613 1.00 74.34 C ATOM 306 O LEU A 19 -16.675 -10.692 1.776 1.00 74.41 O ATOM 307 CB LEU A 19 -15.966 -12.858 0.159 1.00 1.10 C ATOM 308 CG LEU A 19 -17.317 -13.356 -0.356 1.00 63.11 C ATOM 309 CD1 LEU A 19 -17.329 -13.389 -1.877 1.00 11.45 C ATOM 310 CD2 LEU A 19 -17.629 -14.733 0.211 1.00 22.32 C ATOM 0 H LEU A 19 -13.576 -12.025 -0.357 1.00 34.23 H new ATOM 0 HA LEU A 19 -15.835 -11.266 -1.280 1.00 23.31 H new ATOM 0 HB2 LEU A 19 -15.190 -13.532 -0.204 1.00 1.10 H new ATOM 0 HB3 LEU A 19 -15.966 -12.928 1.247 1.00 1.10 H new ATOM 0 HG LEU A 19 -18.089 -12.664 -0.022 1.00 63.11 H new ATOM 0 HD11 LEU A 19 -18.298 -13.746 -2.226 1.00 11.45 H new ATOM 0 HD12 LEU A 19 -17.151 -12.386 -2.264 1.00 11.45 H new ATOM 0 HD13 LEU A 19 -16.546 -14.059 -2.233 1.00 11.45 H new ATOM 0 HD21 LEU A 19 -18.594 -15.072 -0.166 1.00 22.32 H new ATOM 0 HD22 LEU A 19 -16.854 -15.436 -0.093 1.00 22.32 H new ATOM 0 HD23 LEU A 19 -17.663 -14.679 1.299 1.00 22.32 H new TER 322 LEU A 19