USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 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+ -123:sc= -0.584 (180deg=-1.18) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -160:sc= -0.265 USER MOD Single : A 6 THR OG1 : rot 80:sc= 1.24 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= -0.408 K(o=-0.41,f=-2.9) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0576 X(o=-0.058,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.317 -0.185 0.004 1.00 20.40 N ATOM 2 CA MET A 1 2.472 -0.042 -1.176 1.00 2.30 C ATOM 3 C MET A 1 2.325 -1.374 -1.905 1.00 5.41 C ATOM 4 O MET A 1 2.340 -1.423 -3.135 1.00 23.22 O ATOM 5 CB MET A 1 3.056 1.009 -2.122 1.00 55.43 C ATOM 6 CG MET A 1 3.208 2.382 -1.486 1.00 65.53 C ATOM 7 SD MET A 1 1.753 3.420 -1.718 1.00 0.44 S ATOM 8 CE MET A 1 2.379 4.626 -2.885 1.00 64.42 C ATOM 0 H1 MET A 1 2.792 0.125 0.847 1.00 20.40 H new ATOM 0 H2 MET A 1 3.593 -1.182 0.115 1.00 20.40 H new ATOM 0 H3 MET A 1 4.170 0.400 -0.107 1.00 20.40 H new ATOM 0 HA MET A 1 1.484 0.283 -0.848 1.00 2.30 H new ATOM 0 HB2 MET A 1 4.031 0.670 -2.472 1.00 55.43 H new ATOM 0 HB3 MET A 1 2.414 1.093 -2.999 1.00 55.43 H new ATOM 0 HG2 MET A 1 3.399 2.265 -0.419 1.00 65.53 H new ATOM 0 HG3 MET A 1 4.078 2.882 -1.913 1.00 65.53 H new ATOM 0 HE1 MET A 1 1.592 5.340 -3.128 1.00 64.42 H new ATOM 0 HE2 MET A 1 3.225 5.154 -2.444 1.00 64.42 H new ATOM 0 HE3 MET A 1 2.702 4.119 -3.794 1.00 64.42 H new ATOM 18 N TRP A 2 2.184 -2.449 -1.139 1.00 65.41 N ATOM 19 CA TRP A 2 2.035 -3.782 -1.713 1.00 45.23 C ATOM 20 C TRP A 2 0.564 -4.160 -1.836 1.00 34.32 C ATOM 21 O TRP A 2 0.185 -4.950 -2.701 1.00 60.02 O ATOM 22 CB TRP A 2 2.771 -4.814 -0.857 1.00 14.14 C ATOM 23 CG TRP A 2 2.809 -6.179 -1.473 1.00 75.34 C ATOM 24 CD1 TRP A 2 2.258 -7.322 -0.968 1.00 74.35 C ATOM 25 CD2 TRP A 2 3.432 -6.544 -2.709 1.00 62.25 C ATOM 26 NE1 TRP A 2 2.501 -8.376 -1.816 1.00 42.12 N ATOM 27 CE2 TRP A 2 3.219 -7.925 -2.892 1.00 1.30 C ATOM 28 CE3 TRP A 2 4.148 -5.839 -3.681 1.00 32.12 C ATOM 29 CZ2 TRP A 2 3.698 -8.611 -4.005 1.00 54.41 C ATOM 30 CZ3 TRP A 2 4.622 -6.521 -4.785 1.00 23.52 C ATOM 31 CH2 TRP A 2 4.395 -7.895 -4.940 1.00 61.42 C ATOM 0 H TRP A 2 2.170 -2.425 -0.119 1.00 65.41 H new ATOM 0 HA TRP A 2 2.472 -3.772 -2.711 1.00 45.23 H new ATOM 0 HB2 TRP A 2 3.792 -4.472 -0.686 1.00 14.14 H new ATOM 0 HB3 TRP A 2 2.288 -4.877 0.118 1.00 14.14 H new ATOM 0 HD1 TRP A 2 1.712 -7.388 -0.039 1.00 74.35 H new ATOM 0 HE1 TRP A 2 2.196 -9.338 -1.668 1.00 42.12 H new ATOM 0 HE3 TRP A 2 4.327 -4.780 -3.571 1.00 32.12 H new ATOM 0 HZ2 TRP A 2 3.526 -9.670 -4.126 1.00 54.41 H new ATOM 0 HZ3 TRP A 2 5.177 -5.986 -5.541 1.00 23.52 H new ATOM 0 HH2 TRP A 2 4.778 -8.399 -5.815 1.00 61.42 H new ATOM 42 N LYS A 3 -0.263 -3.592 -0.965 1.00 34.32 N ATOM 43 CA LYS A 3 -1.695 -3.869 -0.976 1.00 10.41 C ATOM 44 C LYS A 3 -2.381 -3.138 -2.126 1.00 32.22 C ATOM 45 O LYS A 3 -3.429 -3.567 -2.611 1.00 64.12 O ATOM 46 CB LYS A 3 -2.326 -3.453 0.355 1.00 61.20 C ATOM 47 CG LYS A 3 -2.041 -2.012 0.740 1.00 45.23 C ATOM 48 CD LYS A 3 -3.315 -1.269 1.104 1.00 52.04 C ATOM 49 CE LYS A 3 -3.666 -1.451 2.572 1.00 12.43 C ATOM 50 NZ LYS A 3 -3.184 -0.313 3.403 1.00 45.32 N ATOM 0 H LYS A 3 0.034 -2.937 -0.242 1.00 34.32 H new ATOM 0 HA LYS A 3 -1.832 -4.941 -1.117 1.00 10.41 H new ATOM 0 HB2 LYS A 3 -3.405 -3.598 0.297 1.00 61.20 H new ATOM 0 HB3 LYS A 3 -1.958 -4.110 1.143 1.00 61.20 H new ATOM 0 HG2 LYS A 3 -1.352 -1.990 1.584 1.00 45.23 H new ATOM 0 HG3 LYS A 3 -1.547 -1.504 -0.088 1.00 45.23 H new ATOM 0 HD2 LYS A 3 -3.193 -0.208 0.887 1.00 52.04 H new ATOM 0 HD3 LYS A 3 -4.137 -1.629 0.485 1.00 52.04 H new ATOM 0 HE2 LYS A 3 -4.747 -1.546 2.678 1.00 12.43 H new ATOM 0 HE3 LYS A 3 -3.227 -2.379 2.938 1.00 12.43 H new ATOM 0 HZ1 LYS A 3 -3.443 -0.475 4.397 1.00 45.32 H new ATOM 0 HZ2 LYS A 3 -2.150 -0.238 3.322 1.00 45.32 H new ATOM 0 HZ3 LYS A 3 -3.622 0.570 3.071 1.00 45.32 H new ATOM 64 N THR A 4 -1.784 -2.032 -2.559 1.00 63.42 N ATOM 65 CA THR A 4 -2.337 -1.243 -3.652 1.00 41.21 C ATOM 66 C THR A 4 -2.628 -2.115 -4.868 1.00 43.11 C ATOM 67 O THR A 4 -3.765 -2.225 -5.326 1.00 14.53 O ATOM 68 CB THR A 4 -1.381 -0.108 -4.065 1.00 41.12 C ATOM 69 OG1 THR A 4 -0.164 -0.196 -3.316 1.00 44.24 O ATOM 70 CG2 THR A 4 -2.025 1.252 -3.838 1.00 62.43 C ATOM 0 H THR A 4 -0.917 -1.663 -2.169 1.00 63.42 H new ATOM 0 HA THR A 4 -3.269 -0.809 -3.289 1.00 41.21 H new ATOM 0 HB THR A 4 -1.162 -0.216 -5.127 1.00 41.12 H new ATOM 0 HG1 THR A 4 0.296 0.669 -3.336 1.00 44.24 H new ATOM 0 HG21 THR A 4 -1.331 2.038 -4.137 1.00 62.43 H new ATOM 0 HG22 THR A 4 -2.936 1.327 -4.432 1.00 62.43 H new ATOM 0 HG23 THR A 4 -2.270 1.367 -2.782 1.00 62.43 H new ATOM 78 N PRO A 5 -1.577 -2.752 -5.405 1.00 44.25 N ATOM 79 CA PRO A 5 -1.695 -3.627 -6.576 1.00 1.15 C ATOM 80 C PRO A 5 -2.441 -4.919 -6.260 1.00 50.20 C ATOM 81 O PRO A 5 -2.897 -5.622 -7.163 1.00 3.22 O ATOM 82 CB PRO A 5 -0.239 -3.926 -6.943 1.00 75.13 C ATOM 83 CG PRO A 5 0.516 -3.756 -5.670 1.00 54.34 C ATOM 84 CD PRO A 5 -0.192 -2.667 -4.912 1.00 21.01 C ATOM 0 HA PRO A 5 -2.264 -3.159 -7.380 1.00 1.15 H new ATOM 0 HB2 PRO A 5 -0.130 -4.937 -7.336 1.00 75.13 H new ATOM 0 HB3 PRO A 5 0.123 -3.244 -7.712 1.00 75.13 H new ATOM 0 HG2 PRO A 5 0.531 -4.684 -5.098 1.00 54.34 H new ATOM 0 HG3 PRO A 5 1.554 -3.485 -5.865 1.00 54.34 H new ATOM 0 HD2 PRO A 5 -0.138 -2.827 -3.835 1.00 21.01 H new ATOM 0 HD3 PRO A 5 0.246 -1.689 -5.111 1.00 21.01 H new ATOM 92 N THR A 6 -2.563 -5.227 -4.973 1.00 34.04 N ATOM 93 CA THR A 6 -3.254 -6.435 -4.538 1.00 43.20 C ATOM 94 C THR A 6 -4.756 -6.322 -4.769 1.00 33.51 C ATOM 95 O THR A 6 -5.418 -7.305 -5.108 1.00 1.42 O ATOM 96 CB THR A 6 -2.995 -6.724 -3.047 1.00 70.24 C ATOM 97 OG1 THR A 6 -1.590 -6.874 -2.814 1.00 52.20 O ATOM 98 CG2 THR A 6 -3.724 -7.984 -2.606 1.00 75.23 C ATOM 0 H THR A 6 -2.192 -4.657 -4.213 1.00 34.04 H new ATOM 0 HA THR A 6 -2.859 -7.258 -5.134 1.00 43.20 H new ATOM 0 HB THR A 6 -3.372 -5.882 -2.466 1.00 70.24 H new ATOM 0 HG1 THR A 6 -1.171 -5.990 -2.761 1.00 52.20 H new ATOM 0 HG21 THR A 6 -3.526 -8.168 -1.550 1.00 75.23 H new ATOM 0 HG22 THR A 6 -4.796 -7.856 -2.758 1.00 75.23 H new ATOM 0 HG23 THR A 6 -3.373 -8.832 -3.194 1.00 75.23 H new ATOM 106 N LEU A 7 -5.290 -5.120 -4.584 1.00 72.12 N ATOM 107 CA LEU A 7 -6.716 -4.879 -4.773 1.00 74.04 C ATOM 108 C LEU A 7 -7.013 -4.463 -6.211 1.00 25.51 C ATOM 109 O LEU A 7 -8.167 -4.449 -6.639 1.00 44.24 O ATOM 110 CB LEU A 7 -7.203 -3.798 -3.807 1.00 55.33 C ATOM 111 CG LEU A 7 -7.714 -4.289 -2.452 1.00 51.12 C ATOM 112 CD1 LEU A 7 -6.579 -4.894 -1.641 1.00 63.15 C ATOM 113 CD2 LEU A 7 -8.372 -3.151 -1.686 1.00 4.44 C ATOM 0 H LEU A 7 -4.757 -4.297 -4.303 1.00 72.12 H new ATOM 0 HA LEU A 7 -7.246 -5.809 -4.566 1.00 74.04 H new ATOM 0 HB2 LEU A 7 -6.385 -3.099 -3.633 1.00 55.33 H new ATOM 0 HB3 LEU A 7 -8.002 -3.238 -4.293 1.00 55.33 H new ATOM 0 HG LEU A 7 -8.461 -5.063 -2.626 1.00 51.12 H new ATOM 0 HD11 LEU A 7 -6.962 -5.238 -0.680 1.00 63.15 H new ATOM 0 HD12 LEU A 7 -6.153 -5.737 -2.185 1.00 63.15 H new ATOM 0 HD13 LEU A 7 -5.808 -4.141 -1.476 1.00 63.15 H new ATOM 0 HD21 LEU A 7 -8.730 -3.519 -0.724 1.00 4.44 H new ATOM 0 HD22 LEU A 7 -7.646 -2.355 -1.523 1.00 4.44 H new ATOM 0 HD23 LEU A 7 -9.213 -2.763 -2.262 1.00 4.44 H new ATOM 125 N LYS A 8 -5.962 -4.128 -6.952 1.00 73.15 N ATOM 126 CA LYS A 8 -6.108 -3.716 -8.343 1.00 43.44 C ATOM 127 C LYS A 8 -6.040 -4.919 -9.278 1.00 32.32 C ATOM 128 O LYS A 8 -7.011 -5.241 -9.963 1.00 53.41 O ATOM 129 CB LYS A 8 -5.018 -2.707 -8.714 1.00 51.13 C ATOM 130 CG LYS A 8 -5.339 -1.894 -9.956 1.00 53.33 C ATOM 131 CD LYS A 8 -4.534 -0.606 -10.003 1.00 61.15 C ATOM 132 CE LYS A 8 -4.773 0.154 -11.299 1.00 73.21 C ATOM 133 NZ LYS A 8 -4.177 1.518 -11.260 1.00 71.13 N ATOM 0 H LYS A 8 -5.000 -4.134 -6.612 1.00 73.15 H new ATOM 0 HA LYS A 8 -7.085 -3.246 -8.455 1.00 43.44 H new ATOM 0 HB2 LYS A 8 -4.863 -2.028 -7.876 1.00 51.13 H new ATOM 0 HB3 LYS A 8 -4.080 -3.239 -8.871 1.00 51.13 H new ATOM 0 HG2 LYS A 8 -5.129 -2.488 -10.845 1.00 53.33 H new ATOM 0 HG3 LYS A 8 -6.403 -1.660 -9.974 1.00 53.33 H new ATOM 0 HD2 LYS A 8 -4.804 0.024 -9.155 1.00 61.15 H new ATOM 0 HD3 LYS A 8 -3.473 -0.835 -9.905 1.00 61.15 H new ATOM 0 HE2 LYS A 8 -4.346 -0.405 -12.132 1.00 73.21 H new ATOM 0 HE3 LYS A 8 -5.845 0.231 -11.483 1.00 73.21 H new ATOM 0 HZ1 LYS A 8 -4.361 2.003 -12.161 1.00 71.13 H new ATOM 0 HZ2 LYS A 8 -4.602 2.060 -10.481 1.00 71.13 H new ATOM 0 HZ3 LYS A 8 -3.150 1.444 -11.110 1.00 71.13 H new ATOM 147 N TYR A 9 -4.889 -5.582 -9.299 1.00 51.23 N ATOM 148 CA TYR A 9 -4.695 -6.750 -10.150 1.00 51.34 C ATOM 149 C TYR A 9 -5.218 -8.012 -9.471 1.00 1.30 C ATOM 150 O TYR A 9 -5.894 -8.831 -10.093 1.00 70.31 O ATOM 151 CB TYR A 9 -3.214 -6.917 -10.492 1.00 63.42 C ATOM 152 CG TYR A 9 -2.919 -6.824 -11.972 1.00 53.43 C ATOM 153 CD1 TYR A 9 -2.875 -5.593 -12.615 1.00 43.23 C ATOM 154 CD2 TYR A 9 -2.685 -7.966 -12.728 1.00 22.14 C ATOM 155 CE1 TYR A 9 -2.607 -5.503 -13.968 1.00 0.35 C ATOM 156 CE2 TYR A 9 -2.415 -7.885 -14.080 1.00 62.40 C ATOM 157 CZ TYR A 9 -2.377 -6.652 -14.695 1.00 54.54 C ATOM 158 OH TYR A 9 -2.109 -6.566 -16.042 1.00 41.23 O ATOM 0 H TYR A 9 -4.076 -5.330 -8.736 1.00 51.23 H new ATOM 0 HA TYR A 9 -5.258 -6.595 -11.070 1.00 51.34 H new ATOM 0 HB2 TYR A 9 -2.640 -6.153 -9.967 1.00 63.42 H new ATOM 0 HB3 TYR A 9 -2.871 -7.883 -10.122 1.00 63.42 H new ATOM 0 HD1 TYR A 9 -3.053 -4.691 -12.048 1.00 43.23 H new ATOM 0 HD2 TYR A 9 -2.715 -8.934 -12.250 1.00 22.14 H new ATOM 0 HE1 TYR A 9 -2.578 -4.538 -14.453 1.00 0.35 H new ATOM 0 HE2 TYR A 9 -2.235 -8.783 -14.652 1.00 62.40 H new ATOM 0 HH TYR A 9 -1.970 -7.465 -16.406 1.00 41.23 H new ATOM 168 N PHE A 10 -4.900 -8.161 -8.189 1.00 50.33 N ATOM 169 CA PHE A 10 -5.336 -9.322 -7.423 1.00 75.34 C ATOM 170 C PHE A 10 -6.725 -9.094 -6.832 1.00 44.14 C ATOM 171 O PHE A 10 -7.302 -9.986 -6.212 1.00 4.32 O ATOM 172 CB PHE A 10 -4.338 -9.627 -6.305 1.00 64.12 C ATOM 173 CG PHE A 10 -3.433 -10.787 -6.609 1.00 42.23 C ATOM 174 CD1 PHE A 10 -3.848 -12.087 -6.372 1.00 23.21 C ATOM 175 CD2 PHE A 10 -2.167 -10.576 -7.132 1.00 60.32 C ATOM 176 CE1 PHE A 10 -3.018 -13.157 -6.651 1.00 43.30 C ATOM 177 CE2 PHE A 10 -1.333 -11.642 -7.414 1.00 2.33 C ATOM 178 CZ PHE A 10 -1.758 -12.933 -7.172 1.00 32.43 C ATOM 0 H PHE A 10 -4.342 -7.492 -7.659 1.00 50.33 H new ATOM 0 HA PHE A 10 -5.384 -10.175 -8.100 1.00 75.34 H new ATOM 0 HB2 PHE A 10 -3.730 -8.741 -6.120 1.00 64.12 H new ATOM 0 HB3 PHE A 10 -4.886 -9.835 -5.386 1.00 64.12 H new ATOM 0 HD1 PHE A 10 -4.832 -12.267 -5.964 1.00 23.21 H new ATOM 0 HD2 PHE A 10 -1.828 -9.568 -7.321 1.00 60.32 H new ATOM 0 HE1 PHE A 10 -3.354 -14.166 -6.462 1.00 43.30 H new ATOM 0 HE2 PHE A 10 -0.349 -11.465 -7.823 1.00 2.33 H new ATOM 0 HZ PHE A 10 -1.107 -13.767 -7.390 1.00 32.43 H new ATOM 188 N GLY A 11 -7.255 -7.891 -7.030 1.00 2.41 N ATOM 189 CA GLY A 11 -8.570 -7.565 -6.510 1.00 72.12 C ATOM 190 C GLY A 11 -9.613 -8.600 -6.882 1.00 60.34 C ATOM 191 O GLY A 11 -10.196 -9.245 -6.012 1.00 21.31 O ATOM 0 H GLY A 11 -6.797 -7.136 -7.541 1.00 2.41 H new ATOM 0 HA2 GLY A 11 -8.517 -7.480 -5.425 1.00 72.12 H new ATOM 0 HA3 GLY A 11 -8.877 -6.591 -6.891 1.00 72.12 H new ATOM 195 N GLY A 12 -9.850 -8.759 -8.181 1.00 54.11 N ATOM 196 CA GLY A 12 -10.832 -9.723 -8.644 1.00 25.04 C ATOM 197 C GLY A 12 -10.560 -11.121 -8.125 1.00 65.22 C ATOM 198 O GLY A 12 -11.470 -11.946 -8.034 1.00 45.55 O ATOM 0 H GLY A 12 -9.380 -8.238 -8.921 1.00 54.11 H new ATOM 0 HA2 GLY A 12 -11.825 -9.407 -8.325 1.00 25.04 H new ATOM 0 HA3 GLY A 12 -10.837 -9.738 -9.734 1.00 25.04 H new ATOM 202 N PHE A 13 -9.303 -11.391 -7.785 1.00 53.44 N ATOM 203 CA PHE A 13 -8.913 -12.700 -7.276 1.00 32.11 C ATOM 204 C PHE A 13 -9.223 -12.819 -5.787 1.00 15.34 C ATOM 205 O PHE A 13 -9.547 -13.898 -5.293 1.00 60.23 O ATOM 206 CB PHE A 13 -7.422 -12.942 -7.518 1.00 41.35 C ATOM 207 CG PHE A 13 -6.987 -14.348 -7.223 1.00 23.53 C ATOM 208 CD1 PHE A 13 -6.974 -14.825 -5.922 1.00 12.34 C ATOM 209 CD2 PHE A 13 -6.591 -15.195 -8.246 1.00 4.23 C ATOM 210 CE1 PHE A 13 -6.573 -16.118 -5.647 1.00 33.52 C ATOM 211 CE2 PHE A 13 -6.189 -16.490 -7.977 1.00 12.20 C ATOM 212 CZ PHE A 13 -6.182 -16.952 -6.676 1.00 25.52 C ATOM 0 H PHE A 13 -8.538 -10.720 -7.853 1.00 53.44 H new ATOM 0 HA PHE A 13 -9.488 -13.456 -7.811 1.00 32.11 H new ATOM 0 HB2 PHE A 13 -7.188 -12.708 -8.557 1.00 41.35 H new ATOM 0 HB3 PHE A 13 -6.845 -12.255 -6.899 1.00 41.35 H new ATOM 0 HD1 PHE A 13 -7.281 -14.178 -5.113 1.00 12.34 H new ATOM 0 HD2 PHE A 13 -6.597 -14.839 -9.266 1.00 4.23 H new ATOM 0 HE1 PHE A 13 -6.565 -16.476 -4.628 1.00 33.52 H new ATOM 0 HE2 PHE A 13 -5.881 -17.139 -8.783 1.00 12.20 H new ATOM 0 HZ PHE A 13 -5.871 -17.964 -6.463 1.00 25.52 H new ATOM 222 N ASN A 14 -9.121 -11.700 -5.076 1.00 74.01 N ATOM 223 CA ASN A 14 -9.390 -11.678 -3.643 1.00 3.23 C ATOM 224 C ASN A 14 -10.868 -11.928 -3.362 1.00 54.12 C ATOM 225 O ASN A 14 -11.272 -12.102 -2.212 1.00 55.52 O ATOM 226 CB ASN A 14 -8.965 -10.335 -3.044 1.00 75.21 C ATOM 227 CG ASN A 14 -7.466 -10.119 -3.113 1.00 20.50 C ATOM 228 OD1 ASN A 14 -6.991 -9.185 -3.759 1.00 31.12 O ATOM 229 ND2 ASN A 14 -6.713 -10.986 -2.446 1.00 5.34 N ATOM 0 H ASN A 14 -8.854 -10.797 -5.469 1.00 74.01 H new ATOM 0 HA ASN A 14 -8.811 -12.476 -3.178 1.00 3.23 H new ATOM 0 HB2 ASN A 14 -9.470 -9.528 -3.574 1.00 75.21 H new ATOM 0 HB3 ASN A 14 -9.289 -10.285 -2.004 1.00 75.21 H new ATOM 0 HD21 ASN A 14 -5.697 -10.893 -2.456 1.00 5.34 H new ATOM 0 HD22 ASN A 14 -7.150 -11.745 -1.924 1.00 5.34 H new ATOM 236 N PHE A 15 -11.671 -11.945 -4.421 1.00 72.50 N ATOM 237 CA PHE A 15 -13.105 -12.174 -4.289 1.00 74.03 C ATOM 238 C PHE A 15 -13.388 -13.305 -3.304 1.00 42.42 C ATOM 239 O PHE A 15 -14.398 -13.292 -2.602 1.00 34.24 O ATOM 240 CB PHE A 15 -13.718 -12.505 -5.652 1.00 2.21 C ATOM 241 CG PHE A 15 -14.694 -11.471 -6.137 1.00 63.43 C ATOM 242 CD1 PHE A 15 -14.544 -10.139 -5.787 1.00 64.25 C ATOM 243 CD2 PHE A 15 -15.762 -11.832 -6.943 1.00 64.31 C ATOM 244 CE1 PHE A 15 -15.440 -9.186 -6.233 1.00 3.43 C ATOM 245 CE2 PHE A 15 -16.661 -10.883 -7.392 1.00 25.24 C ATOM 246 CZ PHE A 15 -16.500 -9.558 -7.035 1.00 71.41 C ATOM 0 H PHE A 15 -11.353 -11.803 -5.380 1.00 72.50 H new ATOM 0 HA PHE A 15 -13.559 -11.260 -3.906 1.00 74.03 H new ATOM 0 HB2 PHE A 15 -12.918 -12.611 -6.385 1.00 2.21 H new ATOM 0 HB3 PHE A 15 -14.223 -13.469 -5.590 1.00 2.21 H new ATOM 0 HD1 PHE A 15 -13.717 -9.842 -5.158 1.00 64.25 H new ATOM 0 HD2 PHE A 15 -15.893 -12.867 -7.223 1.00 64.31 H new ATOM 0 HE1 PHE A 15 -15.311 -8.151 -5.954 1.00 3.43 H new ATOM 0 HE2 PHE A 15 -17.488 -11.177 -8.021 1.00 25.24 H new ATOM 0 HZ PHE A 15 -17.202 -8.815 -7.383 1.00 71.41 H new ATOM 256 N SER A 16 -12.487 -14.281 -3.260 1.00 32.25 N ATOM 257 CA SER A 16 -12.641 -15.422 -2.364 1.00 63.14 C ATOM 258 C SER A 16 -12.365 -15.019 -0.919 1.00 23.50 C ATOM 259 O SER A 16 -13.002 -15.519 0.007 1.00 14.15 O ATOM 260 CB SER A 16 -11.698 -16.553 -2.780 1.00 31.35 C ATOM 261 OG SER A 16 -10.519 -16.549 -1.993 1.00 72.22 O ATOM 0 H SER A 16 -11.644 -14.305 -3.833 1.00 32.25 H new ATOM 0 HA SER A 16 -13.671 -15.772 -2.434 1.00 63.14 H new ATOM 0 HB2 SER A 16 -12.206 -17.512 -2.675 1.00 31.35 H new ATOM 0 HB3 SER A 16 -11.437 -16.444 -3.833 1.00 31.35 H new ATOM 0 HG SER A 16 -9.934 -17.282 -2.277 1.00 72.22 H new ATOM 267 N GLN A 17 -11.410 -14.113 -0.736 1.00 22.22 N ATOM 268 CA GLN A 17 -11.048 -13.644 0.596 1.00 14.35 C ATOM 269 C GLN A 17 -11.829 -12.385 0.961 1.00 73.34 C ATOM 270 O GLN A 17 -12.511 -12.341 1.985 1.00 21.02 O ATOM 271 CB GLN A 17 -9.546 -13.366 0.672 1.00 11.22 C ATOM 272 CG GLN A 17 -8.891 -13.904 1.934 1.00 43.40 C ATOM 273 CD GLN A 17 -8.137 -12.835 2.701 1.00 31.01 C ATOM 274 OE1 GLN A 17 -8.347 -12.651 3.900 1.00 10.14 O ATOM 275 NE2 GLN A 17 -7.253 -12.123 2.012 1.00 61.53 N ATOM 0 H GLN A 17 -10.873 -13.689 -1.493 1.00 22.22 H new ATOM 0 HA GLN A 17 -11.302 -14.427 1.310 1.00 14.35 H new ATOM 0 HB2 GLN A 17 -9.059 -13.808 -0.197 1.00 11.22 H new ATOM 0 HB3 GLN A 17 -9.381 -12.290 0.617 1.00 11.22 H new ATOM 0 HG2 GLN A 17 -9.655 -14.338 2.579 1.00 43.40 H new ATOM 0 HG3 GLN A 17 -8.204 -14.708 1.668 1.00 43.40 H new ATOM 0 HE21 GLN A 17 -7.111 -12.309 1.019 1.00 61.53 H new ATOM 0 HE22 GLN A 17 -6.716 -11.390 2.475 1.00 61.53 H new ATOM 284 N ILE A 18 -11.725 -11.365 0.116 1.00 62.01 N ATOM 285 CA ILE A 18 -12.422 -10.106 0.349 1.00 20.41 C ATOM 286 C ILE A 18 -13.921 -10.256 0.111 1.00 2.13 C ATOM 287 O ILE A 18 -14.698 -9.338 0.379 1.00 64.22 O ATOM 288 CB ILE A 18 -11.879 -8.986 -0.557 1.00 51.23 C ATOM 289 CG1 ILE A 18 -12.106 -9.336 -2.029 1.00 43.04 C ATOM 290 CG2 ILE A 18 -10.401 -8.753 -0.284 1.00 64.11 C ATOM 291 CD1 ILE A 18 -12.976 -8.338 -2.761 1.00 30.22 C ATOM 0 H ILE A 18 -11.165 -11.386 -0.736 1.00 62.01 H new ATOM 0 HA ILE A 18 -12.247 -9.836 1.390 1.00 20.41 H new ATOM 0 HB ILE A 18 -12.419 -8.065 -0.334 1.00 51.23 H new ATOM 0 HG12 ILE A 18 -11.141 -9.401 -2.531 1.00 43.04 H new ATOM 0 HG13 ILE A 18 -12.566 -10.322 -2.093 1.00 43.04 H new ATOM 0 HG21 ILE A 18 -10.032 -7.958 -0.932 1.00 64.11 H new ATOM 0 HG22 ILE A 18 -10.265 -8.464 0.758 1.00 64.11 H new ATOM 0 HG23 ILE A 18 -9.846 -9.670 -0.482 1.00 64.11 H new ATOM 0 HD11 ILE A 18 -13.094 -8.650 -3.799 1.00 30.22 H new ATOM 0 HD12 ILE A 18 -13.955 -8.289 -2.283 1.00 30.22 H new ATOM 0 HD13 ILE A 18 -12.507 -7.354 -2.729 1.00 30.22 H new ATOM 303 N LEU A 19 -14.321 -11.419 -0.391 1.00 53.41 N ATOM 304 CA LEU A 19 -15.728 -11.690 -0.663 1.00 74.45 C ATOM 305 C LEU A 19 -16.628 -10.726 0.103 1.00 44.41 C ATOM 306 O LEU A 19 -17.843 -10.909 0.163 1.00 32.24 O ATOM 307 CB LEU A 19 -16.072 -13.133 -0.288 1.00 4.12 C ATOM 308 CG LEU A 19 -17.350 -13.701 -0.905 1.00 32.13 C ATOM 309 CD1 LEU A 19 -17.237 -13.746 -2.421 1.00 31.44 C ATOM 310 CD2 LEU A 19 -17.641 -15.087 -0.348 1.00 64.30 C ATOM 0 H LEU A 19 -13.691 -12.189 -0.618 1.00 53.41 H new ATOM 0 HA LEU A 19 -15.899 -11.547 -1.730 1.00 74.45 H new ATOM 0 HB2 LEU A 19 -15.238 -13.771 -0.578 1.00 4.12 H new ATOM 0 HB3 LEU A 19 -16.158 -13.195 0.797 1.00 4.12 H new ATOM 0 HG LEU A 19 -18.180 -13.045 -0.643 1.00 32.13 H new ATOM 0 HD11 LEU A 19 -18.156 -14.153 -2.842 1.00 31.44 H new ATOM 0 HD12 LEU A 19 -17.078 -12.738 -2.804 1.00 31.44 H new ATOM 0 HD13 LEU A 19 -16.396 -14.379 -2.705 1.00 31.44 H new ATOM 0 HD21 LEU A 19 -18.554 -15.476 -0.798 1.00 64.30 H new ATOM 0 HD22 LEU A 19 -16.810 -15.754 -0.579 1.00 64.30 H new ATOM 0 HD23 LEU A 19 -17.767 -15.026 0.733 1.00 64.30 H new TER 322 LEU A 19