USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 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 Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 157:sc= -0.0976 (180deg=-0.469) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc=-0.00356 X(o=-0.0036,f=-0.053) USER MOD Single : A 12 ASN : amide:sc= -0.0877 K(o=-0.088,f=-0.64) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -46:sc= 1.21 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.086 -0.549 0.043 1.00 52.54 N ATOM 2 CA TRP A 1 2.861 -0.448 -1.189 1.00 10.52 C ATOM 3 C TRP A 1 2.534 0.842 -1.933 1.00 43.25 C ATOM 4 O TRP A 1 1.437 0.999 -2.470 1.00 4.03 O ATOM 5 CB TRP A 1 2.587 -1.654 -2.089 1.00 1.25 C ATOM 6 CG TRP A 1 3.812 -2.167 -2.783 1.00 21.21 C ATOM 7 CD1 TRP A 1 3.952 -2.422 -4.117 1.00 53.44 C ATOM 8 CD2 TRP A 1 5.068 -2.490 -2.177 1.00 65.32 C ATOM 9 NE1 TRP A 1 5.219 -2.883 -4.378 1.00 24.42 N ATOM 10 CE2 TRP A 1 5.924 -2.934 -3.204 1.00 43.24 C ATOM 11 CE3 TRP A 1 5.555 -2.446 -0.868 1.00 34.12 C ATOM 12 CZ2 TRP A 1 7.236 -3.331 -2.960 1.00 44.32 C ATOM 13 CZ3 TRP A 1 6.857 -2.841 -0.627 1.00 51.41 C ATOM 14 CH2 TRP A 1 7.686 -3.277 -1.669 1.00 31.41 C ATOM 0 H1 TRP A 1 2.325 -1.435 0.532 1.00 52.54 H new ATOM 0 H2 TRP A 1 2.308 0.258 0.660 1.00 52.54 H new ATOM 0 H3 TRP A 1 1.071 -0.542 -0.184 1.00 52.54 H new ATOM 0 HA TRP A 1 3.918 -0.435 -0.924 1.00 10.52 H new ATOM 0 HB2 TRP A 1 2.155 -2.455 -1.489 1.00 1.25 H new ATOM 0 HB3 TRP A 1 1.843 -1.379 -2.836 1.00 1.25 H new ATOM 0 HD1 TRP A 1 3.179 -2.282 -4.858 1.00 53.44 H new ATOM 0 HE1 TRP A 1 5.577 -3.145 -5.296 1.00 24.42 H new ATOM 0 HE3 TRP A 1 4.925 -2.109 -0.058 1.00 34.12 H new ATOM 0 HZ2 TRP A 1 7.876 -3.670 -3.761 1.00 44.32 H new ATOM 0 HZ3 TRP A 1 7.242 -2.813 0.382 1.00 51.41 H new ATOM 0 HH2 TRP A 1 8.700 -3.576 -1.449 1.00 31.41 H new ATOM 25 N TRP A 2 3.492 1.762 -1.963 1.00 31.13 N ATOM 26 CA TRP A 2 3.305 3.039 -2.643 1.00 33.43 C ATOM 27 C TRP A 2 3.599 2.910 -4.133 1.00 61.22 C ATOM 28 O TRP A 2 2.994 3.597 -4.956 1.00 42.10 O ATOM 29 CB TRP A 2 4.206 4.107 -2.023 1.00 4.14 C ATOM 30 CG TRP A 2 5.367 4.483 -2.893 1.00 41.11 C ATOM 31 CD1 TRP A 2 6.651 4.029 -2.788 1.00 51.43 C ATOM 32 CD2 TRP A 2 5.350 5.392 -3.999 1.00 74.02 C ATOM 33 NE1 TRP A 2 7.433 4.601 -3.763 1.00 13.41 N ATOM 34 CE2 TRP A 2 6.658 5.440 -4.519 1.00 51.42 C ATOM 35 CE3 TRP A 2 4.356 6.168 -4.602 1.00 61.34 C ATOM 36 CZ2 TRP A 2 6.995 6.235 -5.612 1.00 24.13 C ATOM 37 CZ3 TRP A 2 4.693 6.956 -5.686 1.00 72.03 C ATOM 38 CH2 TRP A 2 6.003 6.984 -6.183 1.00 11.35 C ATOM 0 H TRP A 2 4.406 1.648 -1.525 1.00 31.13 H new ATOM 0 HA TRP A 2 2.264 3.338 -2.522 1.00 33.43 H new ATOM 0 HB2 TRP A 2 3.612 4.998 -1.817 1.00 4.14 H new ATOM 0 HB3 TRP A 2 4.581 3.745 -1.066 1.00 4.14 H new ATOM 0 HD1 TRP A 2 7.000 3.324 -2.048 1.00 51.43 H new ATOM 0 HE1 TRP A 2 8.429 4.429 -3.901 1.00 13.41 H new ATOM 0 HE3 TRP A 2 3.343 6.152 -4.228 1.00 61.34 H new ATOM 0 HZ2 TRP A 2 8.004 6.259 -5.995 1.00 24.13 H new ATOM 0 HZ3 TRP A 2 3.933 7.561 -6.159 1.00 72.03 H new ATOM 0 HH2 TRP A 2 6.234 7.609 -7.033 1.00 11.35 H new ATOM 49 N TRP A 3 4.530 2.026 -4.473 1.00 45.44 N ATOM 50 CA TRP A 3 4.904 1.808 -5.866 1.00 42.33 C ATOM 51 C TRP A 3 4.034 0.729 -6.501 1.00 10.12 C ATOM 52 O TRP A 3 4.457 0.045 -7.433 1.00 32.52 O ATOM 53 CB TRP A 3 6.379 1.415 -5.964 1.00 60.34 C ATOM 54 CG TRP A 3 7.114 2.133 -7.055 1.00 62.02 C ATOM 55 CD1 TRP A 3 6.975 3.444 -7.412 1.00 4.04 C ATOM 56 CD2 TRP A 3 8.101 1.579 -7.932 1.00 40.03 C ATOM 57 NE1 TRP A 3 7.816 3.738 -8.458 1.00 5.55 N ATOM 58 CE2 TRP A 3 8.518 2.612 -8.795 1.00 24.42 C ATOM 59 CE3 TRP A 3 8.674 0.312 -8.072 1.00 2.23 C ATOM 60 CZ2 TRP A 3 9.480 2.413 -9.782 1.00 5.55 C ATOM 61 CZ3 TRP A 3 9.629 0.117 -9.052 1.00 13.23 C ATOM 62 CH2 TRP A 3 10.025 1.163 -9.896 1.00 12.23 C ATOM 0 H TRP A 3 5.040 1.449 -3.804 1.00 45.44 H new ATOM 0 HA TRP A 3 4.747 2.740 -6.408 1.00 42.33 H new ATOM 0 HB2 TRP A 3 6.866 1.621 -5.011 1.00 60.34 H new ATOM 0 HB3 TRP A 3 6.451 0.341 -6.133 1.00 60.34 H new ATOM 0 HD1 TRP A 3 6.303 4.146 -6.941 1.00 4.04 H new ATOM 0 HE1 TRP A 3 7.903 4.648 -8.910 1.00 5.55 H new ATOM 0 HE3 TRP A 3 8.376 -0.500 -7.426 1.00 2.23 H new ATOM 0 HZ2 TRP A 3 9.785 3.217 -10.435 1.00 5.55 H new ATOM 0 HZ3 TRP A 3 10.078 -0.858 -9.169 1.00 13.23 H new ATOM 0 HH2 TRP A 3 10.775 0.979 -10.651 1.00 12.23 H new ATOM 73 N LYS A 4 2.816 0.582 -5.991 1.00 31.31 N ATOM 74 CA LYS A 4 1.885 -0.414 -6.509 1.00 15.44 C ATOM 75 C LYS A 4 1.562 -0.146 -7.975 1.00 53.32 C ATOM 76 O LYS A 4 1.062 -1.022 -8.681 1.00 31.22 O ATOM 77 CB LYS A 4 0.596 -0.414 -5.684 1.00 13.25 C ATOM 78 CG LYS A 4 -0.322 -1.585 -5.989 1.00 51.23 C ATOM 79 CD LYS A 4 -1.013 -2.094 -4.736 1.00 30.15 C ATOM 80 CE LYS A 4 -2.222 -1.242 -4.380 1.00 72.55 C ATOM 81 NZ LYS A 4 -3.300 -1.357 -5.401 1.00 52.25 N ATOM 0 H LYS A 4 2.450 1.140 -5.219 1.00 31.31 H new ATOM 0 HA LYS A 4 2.359 -1.393 -6.432 1.00 15.44 H new ATOM 0 HB2 LYS A 4 0.853 -0.431 -4.625 1.00 13.25 H new ATOM 0 HB3 LYS A 4 0.058 0.516 -5.867 1.00 13.25 H new ATOM 0 HG2 LYS A 4 -1.071 -1.280 -6.720 1.00 51.23 H new ATOM 0 HG3 LYS A 4 0.255 -2.392 -6.441 1.00 51.23 H new ATOM 0 HD2 LYS A 4 -1.326 -3.127 -4.886 1.00 30.15 H new ATOM 0 HD3 LYS A 4 -0.308 -2.093 -3.905 1.00 30.15 H new ATOM 0 HE2 LYS A 4 -2.608 -1.548 -3.408 1.00 72.55 H new ATOM 0 HE3 LYS A 4 -1.918 -0.199 -4.289 1.00 72.55 H new ATOM 0 HZ1 LYS A 4 -4.213 -1.106 -4.971 1.00 52.25 H new ATOM 0 HZ2 LYS A 4 -3.100 -0.711 -6.191 1.00 52.25 H new ATOM 0 HZ3 LYS A 4 -3.340 -2.334 -5.755 1.00 52.25 H new ATOM 95 N TYR A 5 1.852 1.069 -8.428 1.00 14.04 N ATOM 96 CA TYR A 5 1.591 1.452 -9.810 1.00 41.11 C ATOM 97 C TYR A 5 2.333 0.536 -10.778 1.00 63.13 C ATOM 98 O TYR A 5 1.879 0.299 -11.897 1.00 34.01 O ATOM 99 CB TYR A 5 2.007 2.905 -10.046 1.00 15.23 C ATOM 100 CG TYR A 5 1.444 3.869 -9.025 1.00 60.23 C ATOM 101 CD1 TYR A 5 0.121 3.779 -8.612 1.00 13.54 C ATOM 102 CD2 TYR A 5 2.237 4.868 -8.474 1.00 54.21 C ATOM 103 CE1 TYR A 5 -0.397 4.658 -7.680 1.00 54.32 C ATOM 104 CE2 TYR A 5 1.727 5.751 -7.541 1.00 23.51 C ATOM 105 CZ TYR A 5 0.410 5.642 -7.148 1.00 32.23 C ATOM 106 OH TYR A 5 -0.102 6.518 -6.219 1.00 12.35 O ATOM 0 H TYR A 5 2.268 1.805 -7.858 1.00 14.04 H new ATOM 0 HA TYR A 5 0.521 1.353 -9.992 1.00 41.11 H new ATOM 0 HB2 TYR A 5 3.095 2.969 -10.033 1.00 15.23 H new ATOM 0 HB3 TYR A 5 1.681 3.211 -11.040 1.00 15.23 H new ATOM 0 HD1 TYR A 5 -0.513 3.009 -9.026 1.00 13.54 H new ATOM 0 HD2 TYR A 5 3.269 4.956 -8.780 1.00 54.21 H new ATOM 0 HE1 TYR A 5 -1.428 4.575 -7.370 1.00 54.32 H new ATOM 0 HE2 TYR A 5 2.357 6.522 -7.122 1.00 23.51 H new ATOM 0 HH TYR A 5 0.596 7.148 -5.944 1.00 12.35 H new ATOM 116 N GLU A 6 3.478 0.023 -10.338 1.00 42.40 N ATOM 117 CA GLU A 6 4.284 -0.867 -11.165 1.00 40.23 C ATOM 118 C GLU A 6 3.875 -2.322 -10.957 1.00 33.10 C ATOM 119 O GLU A 6 4.453 -3.232 -11.553 1.00 11.35 O ATOM 120 CB GLU A 6 5.770 -0.692 -10.844 1.00 32.42 C ATOM 121 CG GLU A 6 6.147 0.729 -10.464 1.00 4.51 C ATOM 122 CD GLU A 6 5.884 1.721 -11.580 1.00 55.22 C ATOM 123 OE1 GLU A 6 6.054 1.348 -12.759 1.00 63.53 O ATOM 124 OE2 GLU A 6 5.506 2.872 -11.274 1.00 32.41 O ATOM 0 H GLU A 6 3.868 0.209 -9.414 1.00 42.40 H new ATOM 0 HA GLU A 6 4.112 -0.605 -12.209 1.00 40.23 H new ATOM 0 HB2 GLU A 6 6.038 -1.361 -10.026 1.00 32.42 H new ATOM 0 HB3 GLU A 6 6.358 -0.996 -11.710 1.00 32.42 H new ATOM 0 HG2 GLU A 6 5.584 1.026 -9.579 1.00 4.51 H new ATOM 0 HG3 GLU A 6 7.203 0.761 -10.196 1.00 4.51 H new ATOM 131 N ILE A 7 2.875 -2.533 -10.108 1.00 21.54 N ATOM 132 CA ILE A 7 2.388 -3.877 -9.821 1.00 21.11 C ATOM 133 C ILE A 7 1.099 -4.169 -10.582 1.00 3.21 C ATOM 134 O ILE A 7 0.887 -5.283 -11.062 1.00 53.33 O ATOM 135 CB ILE A 7 2.138 -4.075 -8.314 1.00 75.53 C ATOM 136 CG1 ILE A 7 3.458 -4.330 -7.585 1.00 20.14 C ATOM 137 CG2 ILE A 7 1.169 -5.226 -8.086 1.00 22.45 C ATOM 138 CD1 ILE A 7 4.124 -5.630 -7.977 1.00 21.54 C ATOM 0 H ILE A 7 2.386 -1.791 -9.607 1.00 21.54 H new ATOM 0 HA ILE A 7 3.164 -4.570 -10.146 1.00 21.11 H new ATOM 0 HB ILE A 7 1.693 -3.165 -7.911 1.00 75.53 H new ATOM 0 HG12 ILE A 7 4.141 -3.505 -7.789 1.00 20.14 H new ATOM 0 HG13 ILE A 7 3.275 -4.335 -6.510 1.00 20.14 H new ATOM 0 HG21 ILE A 7 1.002 -5.354 -7.017 1.00 22.45 H new ATOM 0 HG22 ILE A 7 0.221 -5.007 -8.578 1.00 22.45 H new ATOM 0 HG23 ILE A 7 1.589 -6.143 -8.500 1.00 22.45 H new ATOM 0 HD11 ILE A 7 5.054 -5.744 -7.421 1.00 21.54 H new ATOM 0 HD12 ILE A 7 3.459 -6.463 -7.748 1.00 21.54 H new ATOM 0 HD13 ILE A 7 4.339 -5.621 -9.046 1.00 21.54 H new ATOM 150 N THR A 8 0.241 -3.159 -10.690 1.00 71.42 N ATOM 151 CA THR A 8 -1.027 -3.306 -11.393 1.00 71.55 C ATOM 152 C THR A 8 -0.828 -3.966 -12.753 1.00 73.22 C ATOM 153 O THR A 8 -1.711 -4.666 -13.251 1.00 21.21 O ATOM 154 CB THR A 8 -1.720 -1.945 -11.592 1.00 73.44 C ATOM 155 OG1 THR A 8 -1.044 -1.194 -12.607 1.00 24.54 O ATOM 156 CG2 THR A 8 -1.738 -1.152 -10.294 1.00 75.52 C ATOM 0 H THR A 8 0.402 -2.231 -10.299 1.00 71.42 H new ATOM 0 HA THR A 8 -1.660 -3.941 -10.773 1.00 71.55 H new ATOM 0 HB THR A 8 -2.749 -2.128 -11.902 1.00 73.44 H new ATOM 0 HG1 THR A 8 -1.492 -0.331 -12.728 1.00 24.54 H new ATOM 0 HG21 THR A 8 -2.232 -0.195 -10.459 1.00 75.52 H new ATOM 0 HG22 THR A 8 -2.279 -1.713 -9.532 1.00 75.52 H new ATOM 0 HG23 THR A 8 -0.715 -0.979 -9.959 1.00 75.52 H new ATOM 164 N THR A 9 0.337 -3.740 -13.351 1.00 43.32 N ATOM 165 CA THR A 9 0.652 -4.312 -14.654 1.00 51.21 C ATOM 166 C THR A 9 0.490 -5.828 -14.643 1.00 12.54 C ATOM 167 O THR A 9 -0.222 -6.391 -15.474 1.00 73.23 O ATOM 168 CB THR A 9 2.088 -3.964 -15.089 1.00 1.24 C ATOM 169 OG1 THR A 9 2.498 -4.823 -16.158 1.00 62.12 O ATOM 170 CG2 THR A 9 3.055 -4.101 -13.922 1.00 33.10 C ATOM 0 H THR A 9 1.079 -3.164 -12.953 1.00 43.32 H new ATOM 0 HA THR A 9 -0.050 -3.879 -15.366 1.00 51.21 H new ATOM 0 HB THR A 9 2.100 -2.929 -15.431 1.00 1.24 H new ATOM 0 HG1 THR A 9 3.411 -4.594 -16.430 1.00 62.12 H new ATOM 0 HG21 THR A 9 4.063 -3.850 -14.253 1.00 33.10 H new ATOM 0 HG22 THR A 9 2.757 -3.424 -13.121 1.00 33.10 H new ATOM 0 HG23 THR A 9 3.039 -5.127 -13.554 1.00 33.10 H new ATOM 178 N ILE A 10 1.154 -6.482 -13.696 1.00 14.34 N ATOM 179 CA ILE A 10 1.081 -7.933 -13.576 1.00 12.53 C ATOM 180 C ILE A 10 -0.058 -8.351 -12.653 1.00 34.44 C ATOM 181 O ILE A 10 -0.555 -9.476 -12.732 1.00 40.51 O ATOM 182 CB ILE A 10 2.401 -8.520 -13.043 1.00 31.32 C ATOM 183 CG1 ILE A 10 2.501 -8.317 -11.530 1.00 31.24 C ATOM 184 CG2 ILE A 10 3.588 -7.881 -13.748 1.00 70.40 C ATOM 185 CD1 ILE A 10 3.043 -6.961 -11.136 1.00 52.35 C ATOM 0 H ILE A 10 1.748 -6.030 -13.001 1.00 14.34 H new ATOM 0 HA ILE A 10 0.897 -8.324 -14.577 1.00 12.53 H new ATOM 0 HB ILE A 10 2.414 -9.590 -13.249 1.00 31.32 H new ATOM 0 HG12 ILE A 10 1.513 -8.446 -11.088 1.00 31.24 H new ATOM 0 HG13 ILE A 10 3.142 -9.092 -11.109 1.00 31.24 H new ATOM 0 HG21 ILE A 10 4.514 -8.306 -13.360 1.00 70.40 H new ATOM 0 HG22 ILE A 10 3.521 -8.073 -14.819 1.00 70.40 H new ATOM 0 HG23 ILE A 10 3.581 -6.806 -13.571 1.00 70.40 H new ATOM 0 HD11 ILE A 10 3.086 -6.888 -10.049 1.00 52.35 H new ATOM 0 HD12 ILE A 10 4.044 -6.836 -11.548 1.00 52.35 H new ATOM 0 HD13 ILE A 10 2.390 -6.181 -11.526 1.00 52.35 H new ATOM 197 N HIS A 11 -0.470 -7.439 -11.778 1.00 23.24 N ATOM 198 CA HIS A 11 -1.553 -7.713 -10.840 1.00 50.11 C ATOM 199 C HIS A 11 -2.806 -8.174 -11.578 1.00 14.12 C ATOM 200 O HIS A 11 -3.691 -8.794 -10.990 1.00 31.40 O ATOM 201 CB HIS A 11 -1.865 -6.467 -10.010 1.00 63.13 C ATOM 202 CG HIS A 11 -2.889 -6.699 -8.943 1.00 32.32 C ATOM 203 ND1 HIS A 11 -2.939 -7.850 -8.185 1.00 71.31 N ATOM 204 CD2 HIS A 11 -3.906 -5.919 -8.507 1.00 22.33 C ATOM 205 CE1 HIS A 11 -3.943 -7.769 -7.330 1.00 51.03 C ATOM 206 NE2 HIS A 11 -4.546 -6.607 -7.505 1.00 4.43 N ATOM 0 H HIS A 11 -0.070 -6.504 -11.699 1.00 23.24 H new ATOM 0 HA HIS A 11 -1.230 -8.513 -10.173 1.00 50.11 H new ATOM 0 HB2 HIS A 11 -0.945 -6.109 -9.548 1.00 63.13 H new ATOM 0 HB3 HIS A 11 -2.217 -5.677 -10.674 1.00 63.13 H new ATOM 0 HD2 HIS A 11 -4.166 -4.938 -8.878 1.00 22.33 H new ATOM 0 HE1 HIS A 11 -4.223 -8.524 -6.611 1.00 51.03 H new ATOM 0 HE2 HIS A 11 -5.356 -6.274 -6.981 1.00 4.43 H new ATOM 214 N ASN A 12 -2.875 -7.865 -12.869 1.00 3.13 N ATOM 215 CA ASN A 12 -4.021 -8.246 -13.686 1.00 64.53 C ATOM 216 C ASN A 12 -3.977 -9.734 -14.024 1.00 1.31 C ATOM 217 O ASN A 12 -4.987 -10.324 -14.408 1.00 72.41 O ATOM 218 CB ASN A 12 -4.052 -7.420 -14.974 1.00 34.52 C ATOM 219 CG ASN A 12 -4.795 -6.109 -14.801 1.00 65.33 C ATOM 220 OD1 ASN A 12 -5.862 -6.063 -14.189 1.00 63.03 O ATOM 221 ND2 ASN A 12 -4.231 -5.035 -15.342 1.00 72.21 N ATOM 0 H ASN A 12 -2.151 -7.352 -13.372 1.00 3.13 H new ATOM 0 HA ASN A 12 -4.927 -8.048 -13.113 1.00 64.53 H new ATOM 0 HB2 ASN A 12 -3.031 -7.216 -15.297 1.00 34.52 H new ATOM 0 HB3 ASN A 12 -4.526 -8.002 -15.765 1.00 34.52 H new ATOM 0 HD21 ASN A 12 -4.684 -4.125 -15.259 1.00 72.21 H new ATOM 0 HD22 ASN A 12 -3.345 -5.121 -15.841 1.00 72.21 H new ATOM 228 N LEU A 13 -2.801 -10.333 -13.877 1.00 63.55 N ATOM 229 CA LEU A 13 -2.624 -11.753 -14.166 1.00 13.41 C ATOM 230 C LEU A 13 -2.181 -12.511 -12.919 1.00 12.22 C ATOM 231 O LEU A 13 -2.332 -13.730 -12.834 1.00 42.14 O ATOM 232 CB LEU A 13 -1.597 -11.942 -15.284 1.00 34.23 C ATOM 233 CG LEU A 13 -0.129 -11.871 -14.865 1.00 5.01 C ATOM 234 CD1 LEU A 13 0.480 -13.264 -14.812 1.00 14.10 C ATOM 235 CD2 LEU A 13 0.655 -10.981 -15.818 1.00 43.41 C ATOM 0 H LEU A 13 -1.956 -9.859 -13.560 1.00 63.55 H new ATOM 0 HA LEU A 13 -3.584 -12.155 -14.491 1.00 13.41 H new ATOM 0 HB2 LEU A 13 -1.774 -12.910 -15.753 1.00 34.23 H new ATOM 0 HB3 LEU A 13 -1.774 -11.182 -16.045 1.00 34.23 H new ATOM 0 HG LEU A 13 -0.077 -11.436 -13.867 1.00 5.01 H new ATOM 0 HD11 LEU A 13 1.525 -13.193 -14.512 1.00 14.10 H new ATOM 0 HD12 LEU A 13 -0.064 -13.872 -14.089 1.00 14.10 H new ATOM 0 HD13 LEU A 13 0.416 -13.727 -15.797 1.00 14.10 H new ATOM 0 HD21 LEU A 13 1.698 -10.942 -15.504 1.00 43.41 H new ATOM 0 HD22 LEU A 13 0.595 -11.387 -16.828 1.00 43.41 H new ATOM 0 HD23 LEU A 13 0.235 -9.975 -15.806 1.00 43.41 H new ATOM 247 N PHE A 14 -1.636 -11.781 -11.951 1.00 50.14 N ATOM 248 CA PHE A 14 -1.172 -12.384 -10.707 1.00 71.24 C ATOM 249 C PHE A 14 -2.347 -12.708 -9.789 1.00 62.40 C ATOM 250 O PHE A 14 -2.264 -13.607 -8.952 1.00 33.31 O ATOM 251 CB PHE A 14 -0.196 -11.447 -9.994 1.00 40.50 C ATOM 252 CG PHE A 14 1.237 -11.886 -10.091 1.00 31.41 C ATOM 253 CD1 PHE A 14 1.752 -12.815 -9.201 1.00 10.03 C ATOM 254 CD2 PHE A 14 2.069 -11.372 -11.072 1.00 54.23 C ATOM 255 CE1 PHE A 14 3.070 -13.221 -9.287 1.00 43.33 C ATOM 256 CE2 PHE A 14 3.388 -11.774 -11.164 1.00 32.10 C ATOM 257 CZ PHE A 14 3.889 -12.701 -10.271 1.00 11.42 C ATOM 0 H PHE A 14 -1.505 -10.771 -12.004 1.00 50.14 H new ATOM 0 HA PHE A 14 -0.658 -13.313 -10.952 1.00 71.24 H new ATOM 0 HB2 PHE A 14 -0.291 -10.447 -10.417 1.00 40.50 H new ATOM 0 HB3 PHE A 14 -0.475 -11.376 -8.943 1.00 40.50 H new ATOM 0 HD1 PHE A 14 1.116 -13.226 -8.431 1.00 10.03 H new ATOM 0 HD2 PHE A 14 1.682 -10.648 -11.774 1.00 54.23 H new ATOM 0 HE1 PHE A 14 3.460 -13.944 -8.586 1.00 43.33 H new ATOM 0 HE2 PHE A 14 4.026 -11.364 -11.933 1.00 32.10 H new ATOM 0 HZ PHE A 14 4.919 -13.019 -10.342 1.00 11.42 H new ATOM 267 N ARG A 15 -3.439 -11.969 -9.952 1.00 71.10 N ATOM 268 CA ARG A 15 -4.630 -12.176 -9.137 1.00 52.11 C ATOM 269 C ARG A 15 -5.116 -13.619 -9.240 1.00 44.11 C ATOM 270 O ARG A 15 -5.763 -14.134 -8.328 1.00 61.44 O ATOM 271 CB ARG A 15 -5.743 -11.220 -9.571 1.00 31.02 C ATOM 272 CG ARG A 15 -6.082 -11.311 -11.050 1.00 11.03 C ATOM 273 CD ARG A 15 -7.460 -11.915 -11.269 1.00 73.01 C ATOM 274 NE ARG A 15 -7.681 -12.283 -12.665 1.00 42.42 N ATOM 275 CZ ARG A 15 -8.847 -12.709 -13.138 1.00 22.14 C ATOM 276 NH1 ARG A 15 -9.892 -12.821 -12.330 1.00 12.43 N ATOM 277 NH2 ARG A 15 -8.969 -13.025 -14.421 1.00 1.44 N ATOM 0 H ARG A 15 -3.524 -11.222 -10.641 1.00 71.10 H new ATOM 0 HA ARG A 15 -4.369 -11.972 -8.099 1.00 52.11 H new ATOM 0 HB2 ARG A 15 -6.639 -11.431 -8.988 1.00 31.02 H new ATOM 0 HB3 ARG A 15 -5.444 -10.198 -9.338 1.00 31.02 H new ATOM 0 HG2 ARG A 15 -6.044 -10.317 -11.495 1.00 11.03 H new ATOM 0 HG3 ARG A 15 -5.333 -11.917 -11.560 1.00 11.03 H new ATOM 0 HD2 ARG A 15 -7.573 -12.797 -10.639 1.00 73.01 H new ATOM 0 HD3 ARG A 15 -8.222 -11.201 -10.957 1.00 73.01 H new ATOM 0 HE ARG A 15 -6.897 -12.209 -13.313 1.00 42.42 H new ATOM 0 HH11 ARG A 15 -9.802 -12.580 -11.343 1.00 12.43 H new ATOM 0 HH12 ARG A 15 -10.786 -13.148 -12.695 1.00 12.43 H new ATOM 0 HH21 ARG A 15 -8.167 -12.941 -15.045 1.00 1.44 H new ATOM 0 HH22 ARG A 15 -9.865 -13.352 -14.783 1.00 1.44 H new ATOM 291 N LYS A 16 -4.799 -14.266 -10.357 1.00 11.24 N ATOM 292 CA LYS A 16 -5.201 -15.649 -10.580 1.00 74.40 C ATOM 293 C LYS A 16 -4.369 -16.602 -9.729 1.00 24.43 C ATOM 294 O LYS A 16 -4.813 -17.701 -9.393 1.00 71.24 O ATOM 295 CB LYS A 16 -5.057 -16.012 -12.060 1.00 4.41 C ATOM 296 CG LYS A 16 -5.554 -17.407 -12.396 1.00 41.20 C ATOM 297 CD LYS A 16 -4.479 -18.231 -13.086 1.00 14.34 C ATOM 298 CE LYS A 16 -4.890 -19.690 -13.211 1.00 55.31 C ATOM 299 NZ LYS A 16 -3.783 -20.612 -12.837 1.00 31.25 N ATOM 0 H LYS A 16 -4.265 -13.854 -11.122 1.00 11.24 H new ATOM 0 HA LYS A 16 -6.246 -15.748 -10.288 1.00 74.40 H new ATOM 0 HB2 LYS A 16 -5.607 -15.286 -12.659 1.00 4.41 H new ATOM 0 HB3 LYS A 16 -4.008 -15.931 -12.345 1.00 4.41 H new ATOM 0 HG2 LYS A 16 -5.870 -17.911 -11.483 1.00 41.20 H new ATOM 0 HG3 LYS A 16 -6.430 -17.337 -13.041 1.00 41.20 H new ATOM 0 HD2 LYS A 16 -4.284 -17.821 -14.077 1.00 14.34 H new ATOM 0 HD3 LYS A 16 -3.548 -18.161 -12.523 1.00 14.34 H new ATOM 0 HE2 LYS A 16 -5.752 -19.880 -12.572 1.00 55.31 H new ATOM 0 HE3 LYS A 16 -5.201 -19.893 -14.236 1.00 55.31 H new ATOM 0 HZ1 LYS A 16 -4.103 -21.597 -12.935 1.00 31.25 H new ATOM 0 HZ2 LYS A 16 -2.969 -20.448 -13.463 1.00 31.25 H new ATOM 0 HZ3 LYS A 16 -3.503 -20.436 -11.851 1.00 31.25 H new ATOM 313 N LEU A 17 -3.160 -16.175 -9.381 1.00 1.11 N ATOM 314 CA LEU A 17 -2.265 -16.990 -8.567 1.00 11.04 C ATOM 315 C LEU A 17 -2.553 -16.797 -7.081 1.00 75.22 C ATOM 316 O LEU A 17 -2.405 -17.723 -6.283 1.00 23.11 O ATOM 317 CB LEU A 17 -0.807 -16.635 -8.865 1.00 33.51 C ATOM 318 CG LEU A 17 0.245 -17.357 -8.022 1.00 11.10 C ATOM 319 CD1 LEU A 17 0.721 -18.617 -8.727 1.00 63.40 C ATOM 320 CD2 LEU A 17 1.418 -16.433 -7.727 1.00 55.24 C ATOM 0 H LEU A 17 -2.777 -15.269 -9.650 1.00 1.11 H new ATOM 0 HA LEU A 17 -2.437 -18.036 -8.819 1.00 11.04 H new ATOM 0 HB2 LEU A 17 -0.610 -16.847 -9.916 1.00 33.51 H new ATOM 0 HB3 LEU A 17 -0.680 -15.561 -8.727 1.00 33.51 H new ATOM 0 HG LEU A 17 -0.211 -17.646 -7.075 1.00 11.10 H new ATOM 0 HD11 LEU A 17 1.469 -19.117 -8.112 1.00 63.40 H new ATOM 0 HD12 LEU A 17 -0.124 -19.286 -8.886 1.00 63.40 H new ATOM 0 HD13 LEU A 17 1.160 -18.352 -9.689 1.00 63.40 H new ATOM 0 HD21 LEU A 17 2.157 -16.963 -7.126 1.00 55.24 H new ATOM 0 HD22 LEU A 17 1.874 -16.113 -8.664 1.00 55.24 H new ATOM 0 HD23 LEU A 17 1.064 -15.560 -7.179 1.00 55.24 H new ATOM 332 N THR A 18 -2.969 -15.588 -6.716 1.00 73.32 N ATOM 333 CA THR A 18 -3.280 -15.274 -5.327 1.00 41.15 C ATOM 334 C THR A 18 -4.322 -16.235 -4.766 1.00 41.50 C ATOM 335 O THR A 18 -4.256 -16.625 -3.600 1.00 73.31 O ATOM 336 CB THR A 18 -3.797 -13.830 -5.180 1.00 70.44 C ATOM 337 OG1 THR A 18 -5.049 -13.687 -5.860 1.00 12.00 O ATOM 338 CG2 THR A 18 -2.792 -12.836 -5.742 1.00 54.24 C ATOM 0 H THR A 18 -3.098 -14.810 -7.363 1.00 73.32 H new ATOM 0 HA THR A 18 -2.353 -15.379 -4.764 1.00 41.15 H new ATOM 0 HB THR A 18 -3.935 -13.622 -4.119 1.00 70.44 H new ATOM 0 HG1 THR A 18 -4.988 -14.097 -6.748 1.00 12.00 H new ATOM 0 HG21 THR A 18 -3.179 -11.823 -5.627 1.00 54.24 H new ATOM 0 HG22 THR A 18 -1.849 -12.928 -5.203 1.00 54.24 H new ATOM 0 HG23 THR A 18 -2.627 -13.044 -6.799 1.00 54.24 H new ATOM 346 N HIS A 19 -5.283 -16.613 -5.603 1.00 11.33 N ATOM 347 CA HIS A 19 -6.339 -17.530 -5.189 1.00 53.13 C ATOM 348 C HIS A 19 -5.764 -18.898 -4.837 1.00 64.34 C ATOM 349 O HIS A 19 -6.425 -19.714 -4.195 1.00 1.12 O ATOM 350 CB HIS A 19 -7.383 -17.672 -6.298 1.00 22.33 C ATOM 351 CG HIS A 19 -8.738 -18.069 -5.798 1.00 24.25 C ATOM 352 ND1 HIS A 19 -9.462 -17.309 -4.904 1.00 31.44 N ATOM 353 CD2 HIS A 19 -9.500 -19.153 -6.073 1.00 14.13 C ATOM 354 CE1 HIS A 19 -10.611 -17.909 -4.649 1.00 71.41 C ATOM 355 NE2 HIS A 19 -10.659 -19.030 -5.346 1.00 74.15 N ATOM 0 H HIS A 19 -5.352 -16.299 -6.571 1.00 11.33 H new ATOM 0 HA HIS A 19 -6.817 -17.118 -4.300 1.00 53.13 H new ATOM 0 HB2 HIS A 19 -7.465 -16.725 -6.832 1.00 22.33 H new ATOM 0 HB3 HIS A 19 -7.038 -18.415 -7.017 1.00 22.33 H new ATOM 0 HD2 HIS A 19 -9.245 -19.963 -6.740 1.00 14.13 H new ATOM 0 HE1 HIS A 19 -11.380 -17.545 -3.984 1.00 71.41 H new ATOM 0 HE2 HIS A 19 -11.431 -19.696 -5.345 1.00 74.15 H new ATOM 363 N ARG A 20 -4.529 -19.143 -5.263 1.00 43.34 N ATOM 364 CA ARG A 20 -3.865 -20.413 -4.995 1.00 12.21 C ATOM 365 C ARG A 20 -2.713 -20.227 -4.012 1.00 30.21 C ATOM 366 O ARG A 20 -2.227 -21.191 -3.419 1.00 61.53 O ATOM 367 CB ARG A 20 -3.346 -21.026 -6.296 1.00 65.24 C ATOM 368 CG ARG A 20 -4.423 -21.220 -7.351 1.00 63.11 C ATOM 369 CD ARG A 20 -3.930 -20.814 -8.731 1.00 74.14 C ATOM 370 NE ARG A 20 -3.458 -21.961 -9.503 1.00 50.40 N ATOM 371 CZ ARG A 20 -4.266 -22.808 -10.130 1.00 15.02 C ATOM 372 NH1 ARG A 20 -5.580 -22.638 -10.077 1.00 33.23 N ATOM 373 NH2 ARG A 20 -3.761 -23.828 -10.812 1.00 42.41 N ATOM 0 H ARG A 20 -3.968 -18.478 -5.795 1.00 43.34 H new ATOM 0 HA ARG A 20 -4.595 -21.089 -4.549 1.00 12.21 H new ATOM 0 HB2 ARG A 20 -2.563 -20.386 -6.702 1.00 65.24 H new ATOM 0 HB3 ARG A 20 -2.887 -21.990 -6.076 1.00 65.24 H new ATOM 0 HG2 ARG A 20 -4.734 -22.265 -7.367 1.00 63.11 H new ATOM 0 HG3 ARG A 20 -5.301 -20.630 -7.089 1.00 63.11 H new ATOM 0 HD2 ARG A 20 -4.736 -20.319 -9.273 1.00 74.14 H new ATOM 0 HD3 ARG A 20 -3.123 -20.089 -8.629 1.00 74.14 H new ATOM 0 HE ARG A 20 -2.452 -22.120 -9.564 1.00 50.40 H new ATOM 0 HH11 ARG A 20 -5.972 -21.855 -9.554 1.00 33.23 H new ATOM 0 HH12 ARG A 20 -6.198 -23.290 -10.559 1.00 33.23 H new ATOM 0 HH21 ARG A 20 -2.751 -23.962 -10.855 1.00 42.41 H new ATOM 0 HH22 ARG A 20 -4.383 -24.478 -11.293 1.00 42.41 H new ATOM 387 N LEU A 21 -2.280 -18.983 -3.844 1.00 14.41 N ATOM 388 CA LEU A 21 -1.185 -18.670 -2.933 1.00 4.20 C ATOM 389 C LEU A 21 -1.711 -18.345 -1.539 1.00 14.21 C ATOM 390 O LEU A 21 -1.075 -18.663 -0.534 1.00 14.22 O ATOM 391 CB LEU A 21 -0.369 -17.492 -3.470 1.00 33.21 C ATOM 392 CG LEU A 21 0.345 -16.637 -2.422 1.00 71.24 C ATOM 393 CD1 LEU A 21 1.331 -17.480 -1.628 1.00 51.50 C ATOM 394 CD2 LEU A 21 1.054 -15.465 -3.084 1.00 42.14 C ATOM 0 H LEU A 21 -2.671 -18.174 -4.327 1.00 14.41 H new ATOM 0 HA LEU A 21 -0.542 -19.548 -2.863 1.00 4.20 H new ATOM 0 HB2 LEU A 21 0.377 -17.879 -4.164 1.00 33.21 H new ATOM 0 HB3 LEU A 21 -1.034 -16.847 -4.044 1.00 33.21 H new ATOM 0 HG LEU A 21 -0.401 -16.242 -1.733 1.00 71.24 H new ATOM 0 HD11 LEU A 21 1.830 -16.855 -0.887 1.00 51.50 H new ATOM 0 HD12 LEU A 21 0.797 -18.285 -1.123 1.00 51.50 H new ATOM 0 HD13 LEU A 21 2.074 -17.904 -2.304 1.00 51.50 H new ATOM 0 HD21 LEU A 21 1.557 -14.867 -2.324 1.00 42.14 H new ATOM 0 HD22 LEU A 21 1.789 -15.840 -3.796 1.00 42.14 H new ATOM 0 HD23 LEU A 21 0.324 -14.847 -3.608 1.00 42.14 H new ATOM 406 N PHE A 22 -2.878 -17.711 -1.486 1.00 33.22 N ATOM 407 CA PHE A 22 -3.492 -17.344 -0.215 1.00 22.22 C ATOM 408 C PHE A 22 -4.021 -18.578 0.510 1.00 20.21 C ATOM 409 O PHE A 22 -3.428 -19.040 1.485 1.00 32.32 O ATOM 410 CB PHE A 22 -4.629 -16.346 -0.442 1.00 43.24 C ATOM 411 CG PHE A 22 -4.196 -14.911 -0.342 1.00 63.12 C ATOM 412 CD1 PHE A 22 -3.722 -14.237 -1.456 1.00 74.15 C ATOM 413 CD2 PHE A 22 -4.262 -14.236 0.866 1.00 34.31 C ATOM 414 CE1 PHE A 22 -3.323 -12.917 -1.367 1.00 25.24 C ATOM 415 CE2 PHE A 22 -3.864 -12.916 0.962 1.00 73.11 C ATOM 416 CZ PHE A 22 -3.395 -12.255 -0.156 1.00 62.53 C ATOM 0 H PHE A 22 -3.417 -17.441 -2.308 1.00 33.22 H new ATOM 0 HA PHE A 22 -2.728 -16.878 0.407 1.00 22.22 H new ATOM 0 HB2 PHE A 22 -5.062 -16.519 -1.427 1.00 43.24 H new ATOM 0 HB3 PHE A 22 -5.416 -16.532 0.289 1.00 43.24 H new ATOM 0 HD1 PHE A 22 -3.664 -14.749 -2.405 1.00 74.15 H new ATOM 0 HD2 PHE A 22 -4.629 -14.748 1.743 1.00 34.31 H new ATOM 0 HE1 PHE A 22 -2.955 -12.403 -2.243 1.00 25.24 H new ATOM 0 HE2 PHE A 22 -3.920 -12.402 1.910 1.00 73.11 H new ATOM 0 HZ PHE A 22 -3.085 -11.223 -0.084 1.00 62.53 H new ATOM 426 N ARG A 23 -5.141 -19.106 0.027 1.00 63.23 N ATOM 427 CA ARG A 23 -5.752 -20.285 0.629 1.00 65.11 C ATOM 428 C ARG A 23 -5.247 -21.560 -0.040 1.00 75.54 C ATOM 429 O ARG A 23 -6.029 -22.457 -0.358 1.00 30.10 O ATOM 430 CB ARG A 23 -7.276 -20.208 0.521 1.00 45.34 C ATOM 431 CG ARG A 23 -7.776 -20.008 -0.901 1.00 22.33 C ATOM 432 CD ARG A 23 -8.600 -21.196 -1.373 1.00 13.32 C ATOM 433 NE ARG A 23 -10.021 -21.027 -1.079 1.00 21.12 N ATOM 434 CZ ARG A 23 -10.961 -21.871 -1.489 1.00 14.12 C ATOM 435 NH1 ARG A 23 -10.633 -22.937 -2.206 1.00 55.30 N ATOM 436 NH2 ARG A 23 -12.233 -21.649 -1.181 1.00 60.50 N ATOM 0 H ARG A 23 -5.644 -18.736 -0.780 1.00 63.23 H new ATOM 0 HA ARG A 23 -5.471 -20.312 1.682 1.00 65.11 H new ATOM 0 HB2 ARG A 23 -7.707 -21.125 0.923 1.00 45.34 H new ATOM 0 HB3 ARG A 23 -7.635 -19.387 1.142 1.00 45.34 H new ATOM 0 HG2 ARG A 23 -8.380 -19.102 -0.952 1.00 22.33 H new ATOM 0 HG3 ARG A 23 -6.927 -19.864 -1.570 1.00 22.33 H new ATOM 0 HD2 ARG A 23 -8.465 -21.327 -2.447 1.00 13.32 H new ATOM 0 HD3 ARG A 23 -8.236 -22.104 -0.892 1.00 13.32 H new ATOM 0 HE ARG A 23 -10.307 -20.217 -0.529 1.00 21.12 H new ATOM 0 HH11 ARG A 23 -9.657 -23.111 -2.444 1.00 55.30 H new ATOM 0 HH12 ARG A 23 -11.357 -23.583 -2.519 1.00 55.30 H new ATOM 0 HH21 ARG A 23 -12.489 -20.830 -0.629 1.00 60.50 H new ATOM 0 HH22 ARG A 23 -12.955 -22.297 -1.496 1.00 60.50 H new ATOM 450 N ARG A 24 -3.937 -21.634 -0.252 1.00 15.51 N ATOM 451 CA ARG A 24 -3.330 -22.798 -0.885 1.00 5.32 C ATOM 452 C ARG A 24 -3.758 -24.084 -0.184 1.00 13.51 C ATOM 453 O ARG A 24 -3.443 -25.184 -0.637 1.00 54.24 O ATOM 454 CB ARG A 24 -1.805 -22.678 -0.865 1.00 4.52 C ATOM 455 CG ARG A 24 -1.205 -22.761 0.530 1.00 73.15 C ATOM 456 CD ARG A 24 -0.857 -24.194 0.901 1.00 2.11 C ATOM 457 NE ARG A 24 0.535 -24.327 1.324 1.00 52.32 N ATOM 458 CZ ARG A 24 1.045 -25.443 1.833 1.00 40.52 C ATOM 459 NH1 ARG A 24 0.282 -26.517 1.981 1.00 1.21 N ATOM 460 NH2 ARG A 24 2.321 -25.486 2.194 1.00 0.41 N ATOM 0 H ARG A 24 -3.276 -20.901 0.006 1.00 15.51 H new ATOM 0 HA ARG A 24 -3.672 -22.837 -1.919 1.00 5.32 H new ATOM 0 HB2 ARG A 24 -1.379 -23.469 -1.482 1.00 4.52 H new ATOM 0 HB3 ARG A 24 -1.518 -21.730 -1.319 1.00 4.52 H new ATOM 0 HG2 ARG A 24 -0.308 -22.143 0.579 1.00 73.15 H new ATOM 0 HG3 ARG A 24 -1.911 -22.357 1.256 1.00 73.15 H new ATOM 0 HD2 ARG A 24 -1.514 -24.530 1.703 1.00 2.11 H new ATOM 0 HD3 ARG A 24 -1.040 -24.845 0.046 1.00 2.11 H new ATOM 0 HE ARG A 24 1.149 -23.519 1.223 1.00 52.32 H new ATOM 0 HH11 ARG A 24 -0.699 -26.488 1.704 1.00 1.21 H new ATOM 0 HH12 ARG A 24 0.676 -27.373 2.372 1.00 1.21 H new ATOM 0 HH21 ARG A 24 2.911 -24.662 2.081 1.00 0.41 H new ATOM 0 HH22 ARG A 24 2.712 -26.343 2.585 1.00 0.41 H new TER 474 ARG A 24