USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 GLU N :NH3+ -124:sc= 0.654 (180deg=-0.584) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -62:sc= 0.367 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -110:sc= -0.352 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.856 -1.237 -1.999 1.00 54.25 N ATOM 2 CA GLU A 1 0.374 -1.130 -2.775 1.00 52.20 C ATOM 3 C GLU A 1 1.519 -1.864 -2.083 1.00 53.11 C ATOM 4 O GLU A 1 1.925 -1.504 -0.978 1.00 11.20 O ATOM 5 CB GLU A 1 0.747 0.340 -2.982 1.00 35.34 C ATOM 6 CG GLU A 1 -0.156 1.064 -3.966 1.00 60.03 C ATOM 7 CD GLU A 1 -1.425 1.586 -3.320 1.00 64.20 C ATOM 8 OE1 GLU A 1 -1.515 1.550 -2.075 1.00 42.42 O ATOM 9 OE2 GLU A 1 -2.327 2.030 -4.060 1.00 52.11 O ATOM 0 H1 GLU A 1 -1.606 -1.645 -2.592 1.00 54.25 H new ATOM 0 H2 GLU A 1 -0.694 -1.850 -1.175 1.00 54.25 H new ATOM 0 H3 GLU A 1 -1.146 -0.292 -1.676 1.00 54.25 H new ATOM 0 HA GLU A 1 0.202 -1.594 -3.746 1.00 52.20 H new ATOM 0 HB2 GLU A 1 0.710 0.854 -2.022 1.00 35.34 H new ATOM 0 HB3 GLU A 1 1.776 0.399 -3.335 1.00 35.34 H new ATOM 0 HG2 GLU A 1 0.390 1.897 -4.409 1.00 60.03 H new ATOM 0 HG3 GLU A 1 -0.419 0.386 -4.778 1.00 60.03 H new ATOM 16 N LYS A 2 2.035 -2.896 -2.741 1.00 61.31 N ATOM 17 CA LYS A 2 3.134 -3.682 -2.192 1.00 35.31 C ATOM 18 C LYS A 2 4.291 -3.767 -3.182 1.00 55.33 C ATOM 19 O LYS A 2 4.148 -4.318 -4.274 1.00 34.44 O ATOM 20 CB LYS A 2 2.651 -5.090 -1.834 1.00 4.15 C ATOM 21 CG LYS A 2 3.493 -5.768 -0.766 1.00 40.23 C ATOM 22 CD LYS A 2 3.117 -5.291 0.627 1.00 43.24 C ATOM 23 CE LYS A 2 4.062 -5.848 1.680 1.00 3.23 C ATOM 24 NZ LYS A 2 3.738 -5.338 3.041 1.00 34.44 N ATOM 0 H LYS A 2 1.710 -3.208 -3.656 1.00 61.31 H new ATOM 0 HA LYS A 2 3.488 -3.184 -1.289 1.00 35.31 H new ATOM 0 HB2 LYS A 2 1.618 -5.034 -1.490 1.00 4.15 H new ATOM 0 HB3 LYS A 2 2.655 -5.706 -2.733 1.00 4.15 H new ATOM 0 HG2 LYS A 2 3.362 -6.848 -0.829 1.00 40.23 H new ATOM 0 HG3 LYS A 2 4.548 -5.564 -0.949 1.00 40.23 H new ATOM 0 HD2 LYS A 2 3.138 -4.202 0.658 1.00 43.24 H new ATOM 0 HD3 LYS A 2 2.096 -5.597 0.854 1.00 43.24 H new ATOM 0 HE2 LYS A 2 4.007 -6.937 1.678 1.00 3.23 H new ATOM 0 HE3 LYS A 2 5.087 -5.580 1.426 1.00 3.23 H new ATOM 0 HZ1 LYS A 2 4.404 -5.741 3.730 1.00 34.44 H new ATOM 0 HZ2 LYS A 2 3.815 -4.301 3.050 1.00 34.44 H new ATOM 0 HZ3 LYS A 2 2.768 -5.616 3.294 1.00 34.44 H new ATOM 38 N PHE A 3 5.437 -3.218 -2.794 1.00 51.32 N ATOM 39 CA PHE A 3 6.619 -3.232 -3.648 1.00 51.41 C ATOM 40 C PHE A 3 7.001 -4.660 -4.025 1.00 31.12 C ATOM 41 O PHE A 3 7.597 -4.898 -5.075 1.00 44.11 O ATOM 42 CB PHE A 3 7.792 -2.547 -2.943 1.00 34.22 C ATOM 43 CG PHE A 3 8.377 -3.362 -1.825 1.00 64.13 C ATOM 44 CD1 PHE A 3 9.409 -4.255 -2.068 1.00 40.42 C ATOM 45 CD2 PHE A 3 7.897 -3.235 -0.532 1.00 72.21 C ATOM 46 CE1 PHE A 3 9.949 -5.006 -1.042 1.00 21.22 C ATOM 47 CE2 PHE A 3 8.433 -3.984 0.499 1.00 43.14 C ATOM 48 CZ PHE A 3 9.462 -4.870 0.243 1.00 14.23 C ATOM 0 H PHE A 3 5.572 -2.758 -1.894 1.00 51.32 H new ATOM 0 HA PHE A 3 6.383 -2.685 -4.561 1.00 51.41 H new ATOM 0 HB2 PHE A 3 8.572 -2.335 -3.674 1.00 34.22 H new ATOM 0 HB3 PHE A 3 7.458 -1.588 -2.547 1.00 34.22 H new ATOM 0 HD1 PHE A 3 9.795 -4.365 -3.071 1.00 40.42 H new ATOM 0 HD2 PHE A 3 7.094 -2.542 -0.327 1.00 72.21 H new ATOM 0 HE1 PHE A 3 10.752 -5.699 -1.245 1.00 21.22 H new ATOM 0 HE2 PHE A 3 8.048 -3.877 1.502 1.00 43.14 H new ATOM 0 HZ PHE A 3 9.885 -5.455 1.046 1.00 14.23 H new ATOM 58 N ARG A 4 6.653 -5.607 -3.159 1.00 42.14 N ATOM 59 CA ARG A 4 6.961 -7.012 -3.400 1.00 12.35 C ATOM 60 C ARG A 4 6.412 -7.465 -4.749 1.00 65.33 C ATOM 61 O ARG A 4 6.938 -8.394 -5.363 1.00 73.05 O ATOM 62 CB ARG A 4 6.380 -7.881 -2.283 1.00 20.12 C ATOM 63 CG ARG A 4 7.143 -7.779 -0.972 1.00 53.41 C ATOM 64 CD ARG A 4 8.496 -8.467 -1.060 1.00 10.33 C ATOM 65 NE ARG A 4 8.369 -9.921 -1.102 1.00 11.02 N ATOM 66 CZ ARG A 4 9.401 -10.752 -1.008 1.00 40.13 C ATOM 67 NH1 ARG A 4 10.630 -10.275 -0.868 1.00 10.43 N ATOM 68 NH2 ARG A 4 9.205 -12.063 -1.055 1.00 32.41 N ATOM 0 H ARG A 4 6.158 -5.427 -2.285 1.00 42.14 H new ATOM 0 HA ARG A 4 8.045 -7.124 -3.412 1.00 12.35 H new ATOM 0 HB2 ARG A 4 5.342 -7.593 -2.113 1.00 20.12 H new ATOM 0 HB3 ARG A 4 6.373 -8.921 -2.610 1.00 20.12 H new ATOM 0 HG2 ARG A 4 7.283 -6.730 -0.712 1.00 53.41 H new ATOM 0 HG3 ARG A 4 6.556 -8.230 -0.172 1.00 53.41 H new ATOM 0 HD2 ARG A 4 9.020 -8.123 -1.952 1.00 10.33 H new ATOM 0 HD3 ARG A 4 9.105 -8.181 -0.202 1.00 10.33 H new ATOM 0 HE ARG A 4 7.437 -10.321 -1.209 1.00 11.02 H new ATOM 0 HH11 ARG A 4 10.785 -9.267 -0.832 1.00 10.43 H new ATOM 0 HH12 ARG A 4 11.421 -10.916 -0.796 1.00 10.43 H new ATOM 0 HH21 ARG A 4 8.261 -12.434 -1.163 1.00 32.41 H new ATOM 0 HH22 ARG A 4 9.998 -12.700 -0.983 1.00 32.41 H new ATOM 82 N ARG A 5 5.353 -6.804 -5.204 1.00 43.03 N ATOM 83 CA ARG A 5 4.733 -7.140 -6.480 1.00 73.30 C ATOM 84 C ARG A 5 5.673 -6.830 -7.641 1.00 24.03 C ATOM 85 O ARG A 5 5.858 -7.651 -8.540 1.00 3.23 O ATOM 86 CB ARG A 5 3.422 -6.371 -6.652 1.00 51.33 C ATOM 87 CG ARG A 5 2.648 -6.758 -7.902 1.00 32.34 C ATOM 88 CD ARG A 5 2.144 -8.191 -7.823 1.00 11.13 C ATOM 89 NE ARG A 5 1.185 -8.375 -6.737 1.00 12.22 N ATOM 90 CZ ARG A 5 -0.098 -8.040 -6.824 1.00 43.24 C ATOM 91 NH1 ARG A 5 -0.572 -7.507 -7.942 1.00 33.11 N ATOM 92 NH2 ARG A 5 -0.908 -8.238 -5.793 1.00 34.12 N ATOM 0 H ARG A 5 4.906 -6.033 -4.708 1.00 43.03 H new ATOM 0 HA ARG A 5 4.522 -8.209 -6.482 1.00 73.30 H new ATOM 0 HB2 ARG A 5 2.793 -6.542 -5.778 1.00 51.33 H new ATOM 0 HB3 ARG A 5 3.639 -5.303 -6.685 1.00 51.33 H new ATOM 0 HG2 ARG A 5 1.804 -6.081 -8.033 1.00 32.34 H new ATOM 0 HG3 ARG A 5 3.287 -6.644 -8.777 1.00 32.34 H new ATOM 0 HD2 ARG A 5 1.677 -8.464 -8.769 1.00 11.13 H new ATOM 0 HD3 ARG A 5 2.989 -8.865 -7.679 1.00 11.13 H new ATOM 0 HE ARG A 5 1.518 -8.783 -5.864 1.00 12.22 H new ATOM 0 HH11 ARG A 5 0.048 -7.354 -8.737 1.00 33.11 H new ATOM 0 HH12 ARG A 5 -1.557 -7.250 -8.007 1.00 33.11 H new ATOM 0 HH21 ARG A 5 -0.546 -8.648 -4.932 1.00 34.12 H new ATOM 0 HH22 ARG A 5 -1.893 -7.980 -5.861 1.00 34.12 H new ATOM 106 N TYR A 6 6.265 -5.641 -7.615 1.00 15.24 N ATOM 107 CA TYR A 6 7.184 -5.221 -8.666 1.00 14.23 C ATOM 108 C TYR A 6 8.348 -6.199 -8.794 1.00 54.43 C ATOM 109 O TYR A 6 8.937 -6.343 -9.866 1.00 63.01 O ATOM 110 CB TYR A 6 7.713 -3.815 -8.377 1.00 63.13 C ATOM 111 CG TYR A 6 6.631 -2.762 -8.311 1.00 14.15 C ATOM 112 CD1 TYR A 6 5.652 -2.680 -9.293 1.00 51.12 C ATOM 113 CD2 TYR A 6 6.586 -1.849 -7.264 1.00 32.12 C ATOM 114 CE1 TYR A 6 4.661 -1.719 -9.236 1.00 44.35 C ATOM 115 CE2 TYR A 6 5.598 -0.885 -7.198 1.00 61.41 C ATOM 116 CZ TYR A 6 4.639 -0.824 -8.187 1.00 14.00 C ATOM 117 OH TYR A 6 3.653 0.134 -8.126 1.00 53.11 O ATOM 0 H TYR A 6 6.125 -4.951 -6.877 1.00 15.24 H new ATOM 0 HA TYR A 6 6.638 -5.210 -9.609 1.00 14.23 H new ATOM 0 HB2 TYR A 6 8.254 -3.827 -7.431 1.00 63.13 H new ATOM 0 HB3 TYR A 6 8.429 -3.539 -9.151 1.00 63.13 H new ATOM 0 HD1 TYR A 6 5.666 -3.380 -10.116 1.00 51.12 H new ATOM 0 HD2 TYR A 6 7.336 -1.894 -6.488 1.00 32.12 H new ATOM 0 HE1 TYR A 6 3.908 -1.669 -10.008 1.00 44.35 H new ATOM 0 HE2 TYR A 6 5.577 -0.184 -6.377 1.00 61.41 H new ATOM 0 HH TYR A 6 3.780 0.684 -7.325 1.00 53.11 H new ATOM 127 N LEU A 7 8.673 -6.869 -7.694 1.00 53.24 N ATOM 128 CA LEU A 7 9.766 -7.835 -7.682 1.00 51.31 C ATOM 129 C LEU A 7 9.341 -9.147 -8.334 1.00 14.33 C ATOM 130 O LEU A 7 10.154 -9.840 -8.945 1.00 32.15 O ATOM 131 CB LEU A 7 10.230 -8.092 -6.247 1.00 55.42 C ATOM 132 CG LEU A 7 11.240 -7.094 -5.680 1.00 11.04 C ATOM 133 CD1 LEU A 7 10.524 -5.929 -5.015 1.00 53.51 C ATOM 134 CD2 LEU A 7 12.172 -7.782 -4.693 1.00 1.00 C ATOM 0 H LEU A 7 8.196 -6.761 -6.799 1.00 53.24 H new ATOM 0 HA LEU A 7 10.593 -7.417 -8.256 1.00 51.31 H new ATOM 0 HB2 LEU A 7 9.354 -8.100 -5.599 1.00 55.42 H new ATOM 0 HB3 LEU A 7 10.669 -9.089 -6.201 1.00 55.42 H new ATOM 0 HG LEU A 7 11.838 -6.704 -6.504 1.00 11.04 H new ATOM 0 HD11 LEU A 7 11.259 -5.229 -4.617 1.00 53.51 H new ATOM 0 HD12 LEU A 7 9.898 -5.420 -5.748 1.00 53.51 H new ATOM 0 HD13 LEU A 7 9.901 -6.301 -4.202 1.00 53.51 H new ATOM 0 HD21 LEU A 7 12.884 -7.057 -4.299 1.00 1.00 H new ATOM 0 HD22 LEU A 7 11.589 -8.200 -3.873 1.00 1.00 H new ATOM 0 HD23 LEU A 7 12.711 -8.582 -5.199 1.00 1.00 H new ATOM 146 N SER A 8 8.061 -9.480 -8.201 1.00 13.12 N ATOM 147 CA SER A 8 7.527 -10.709 -8.775 1.00 64.53 C ATOM 148 C SER A 8 7.269 -10.543 -10.270 1.00 22.52 C ATOM 149 O SER A 8 7.579 -11.429 -11.067 1.00 51.22 O ATOM 150 CB SER A 8 6.233 -11.110 -8.064 1.00 64.31 C ATOM 151 OG SER A 8 5.106 -10.511 -8.680 1.00 25.12 O ATOM 0 H SER A 8 7.375 -8.915 -7.701 1.00 13.12 H new ATOM 0 HA SER A 8 8.268 -11.497 -8.637 1.00 64.53 H new ATOM 0 HB2 SER A 8 6.127 -12.195 -8.080 1.00 64.31 H new ATOM 0 HB3 SER A 8 6.282 -10.810 -7.017 1.00 64.31 H new ATOM 0 HG SER A 8 5.178 -9.536 -8.615 1.00 25.12 H new ATOM 157 N VAL A 9 6.699 -9.402 -10.642 1.00 43.23 N ATOM 158 CA VAL A 9 6.400 -9.117 -12.041 1.00 33.45 C ATOM 159 C VAL A 9 7.676 -9.030 -12.869 1.00 43.43 C ATOM 160 O VAL A 9 7.678 -9.340 -14.061 1.00 4.13 O ATOM 161 CB VAL A 9 5.612 -7.802 -12.190 1.00 24.04 C ATOM 162 CG1 VAL A 9 4.330 -7.852 -11.373 1.00 51.33 C ATOM 163 CG2 VAL A 9 6.472 -6.617 -11.776 1.00 21.35 C ATOM 0 H VAL A 9 6.435 -8.659 -9.995 1.00 43.23 H new ATOM 0 HA VAL A 9 5.788 -9.941 -12.408 1.00 33.45 H new ATOM 0 HB VAL A 9 5.341 -7.677 -13.238 1.00 24.04 H new ATOM 0 HG11 VAL A 9 3.787 -6.914 -11.491 1.00 51.33 H new ATOM 0 HG12 VAL A 9 3.709 -8.677 -11.721 1.00 51.33 H new ATOM 0 HG13 VAL A 9 4.574 -8.000 -10.321 1.00 51.33 H new ATOM 0 HG21 VAL A 9 5.900 -5.696 -11.887 1.00 21.35 H new ATOM 0 HG22 VAL A 9 6.774 -6.733 -10.735 1.00 21.35 H new ATOM 0 HG23 VAL A 9 7.359 -6.572 -12.408 1.00 21.35 H new ATOM 173 N PHE A 10 8.762 -8.605 -12.231 1.00 34.13 N ATOM 174 CA PHE A 10 10.046 -8.476 -12.909 1.00 1.21 C ATOM 175 C PHE A 10 10.550 -9.836 -13.384 1.00 54.40 C ATOM 176 O PHE A 10 11.309 -9.926 -14.349 1.00 22.42 O ATOM 177 CB PHE A 10 11.077 -7.835 -11.977 1.00 14.10 C ATOM 178 CG PHE A 10 12.360 -7.467 -12.665 1.00 21.11 C ATOM 179 CD1 PHE A 10 12.362 -6.574 -13.724 1.00 64.25 C ATOM 180 CD2 PHE A 10 13.564 -8.014 -12.252 1.00 3.21 C ATOM 181 CE1 PHE A 10 13.542 -6.235 -14.360 1.00 10.23 C ATOM 182 CE2 PHE A 10 14.747 -7.678 -12.883 1.00 43.20 C ATOM 183 CZ PHE A 10 14.736 -6.786 -13.938 1.00 30.33 C ATOM 0 H PHE A 10 8.778 -8.344 -11.245 1.00 34.13 H new ATOM 0 HA PHE A 10 9.906 -7.836 -13.780 1.00 1.21 H new ATOM 0 HB2 PHE A 10 10.644 -6.940 -11.530 1.00 14.10 H new ATOM 0 HB3 PHE A 10 11.296 -8.524 -11.162 1.00 14.10 H new ATOM 0 HD1 PHE A 10 11.432 -6.138 -14.057 1.00 64.25 H new ATOM 0 HD2 PHE A 10 13.578 -8.711 -11.427 1.00 3.21 H new ATOM 0 HE1 PHE A 10 13.530 -5.540 -15.186 1.00 10.23 H new ATOM 0 HE2 PHE A 10 15.679 -8.112 -12.552 1.00 43.20 H new ATOM 0 HZ PHE A 10 15.659 -6.520 -14.432 1.00 30.33 H new ATOM 193 N PHE A 11 10.121 -10.891 -12.699 1.00 44.30 N ATOM 194 CA PHE A 11 10.529 -12.246 -13.049 1.00 23.30 C ATOM 195 C PHE A 11 9.584 -12.848 -14.085 1.00 24.31 C ATOM 196 O PHE A 11 10.021 -13.499 -15.035 1.00 35.15 O ATOM 197 CB PHE A 11 10.564 -13.130 -11.800 1.00 45.50 C ATOM 198 CG PHE A 11 11.862 -13.052 -11.048 1.00 22.43 C ATOM 199 CD1 PHE A 11 13.013 -13.626 -11.564 1.00 73.41 C ATOM 200 CD2 PHE A 11 11.932 -12.406 -9.824 1.00 53.54 C ATOM 201 CE1 PHE A 11 14.208 -13.558 -10.873 1.00 52.54 C ATOM 202 CE2 PHE A 11 13.124 -12.333 -9.129 1.00 62.12 C ATOM 203 CZ PHE A 11 14.264 -12.909 -9.655 1.00 71.01 C ATOM 0 H PHE A 11 9.491 -10.833 -11.899 1.00 44.30 H new ATOM 0 HA PHE A 11 11.529 -12.197 -13.480 1.00 23.30 H new ATOM 0 HB2 PHE A 11 9.750 -12.839 -11.136 1.00 45.50 H new ATOM 0 HB3 PHE A 11 10.383 -14.165 -12.091 1.00 45.50 H new ATOM 0 HD1 PHE A 11 12.976 -14.132 -12.517 1.00 73.41 H new ATOM 0 HD2 PHE A 11 11.044 -11.954 -9.408 1.00 53.54 H new ATOM 0 HE1 PHE A 11 15.097 -14.012 -11.285 1.00 52.54 H new ATOM 0 HE2 PHE A 11 13.164 -11.826 -8.176 1.00 62.12 H new ATOM 0 HZ PHE A 11 15.197 -12.852 -9.115 1.00 71.01 H new ATOM 213 N ARG A 12 8.288 -12.626 -13.894 1.00 30.40 N ATOM 214 CA ARG A 12 7.281 -13.148 -14.810 1.00 13.11 C ATOM 215 C ARG A 12 7.418 -12.510 -16.189 1.00 61.54 C ATOM 216 O ARG A 12 7.082 -13.122 -17.204 1.00 44.42 O ATOM 217 CB ARG A 12 5.877 -12.894 -14.257 1.00 22.15 C ATOM 218 CG ARG A 12 5.676 -13.416 -12.843 1.00 62.23 C ATOM 219 CD ARG A 12 5.484 -14.925 -12.829 1.00 3.43 C ATOM 220 NE ARG A 12 4.250 -15.326 -13.499 1.00 44.11 N ATOM 221 CZ ARG A 12 3.040 -15.139 -12.984 1.00 42.25 C ATOM 222 NH1 ARG A 12 2.902 -14.559 -11.800 1.00 61.21 N ATOM 223 NH2 ARG A 12 1.965 -15.531 -13.655 1.00 73.43 N ATOM 0 H ARG A 12 7.911 -12.088 -13.114 1.00 30.40 H new ATOM 0 HA ARG A 12 7.437 -14.222 -14.908 1.00 13.11 H new ATOM 0 HB2 ARG A 12 5.678 -11.822 -14.271 1.00 22.15 H new ATOM 0 HB3 ARG A 12 5.146 -13.363 -14.916 1.00 22.15 H new ATOM 0 HG2 ARG A 12 6.538 -13.152 -12.230 1.00 62.23 H new ATOM 0 HG3 ARG A 12 4.807 -12.933 -12.396 1.00 62.23 H new ATOM 0 HD2 ARG A 12 6.333 -15.403 -13.317 1.00 3.43 H new ATOM 0 HD3 ARG A 12 5.468 -15.279 -11.798 1.00 3.43 H new ATOM 0 HE ARG A 12 4.321 -15.774 -14.412 1.00 44.11 H new ATOM 0 HH11 ARG A 12 3.726 -14.255 -11.282 1.00 61.21 H new ATOM 0 HH12 ARG A 12 1.972 -14.417 -11.407 1.00 61.21 H new ATOM 0 HH21 ARG A 12 2.067 -15.976 -14.567 1.00 73.43 H new ATOM 0 HH22 ARG A 12 1.036 -15.387 -13.259 1.00 73.43 H new ATOM 237 N LYS A 13 7.913 -11.278 -16.219 1.00 43.12 N ATOM 238 CA LYS A 13 8.096 -10.556 -17.473 1.00 24.41 C ATOM 239 C LYS A 13 9.015 -11.328 -18.416 1.00 15.04 C ATOM 240 O LYS A 13 8.677 -11.556 -19.578 1.00 24.22 O ATOM 241 CB LYS A 13 8.676 -9.165 -17.205 1.00 33.51 C ATOM 242 CG LYS A 13 8.382 -8.162 -18.307 1.00 4.14 C ATOM 243 CD LYS A 13 6.992 -7.566 -18.163 1.00 32.52 C ATOM 244 CE LYS A 13 6.892 -6.674 -16.935 1.00 33.51 C ATOM 245 NZ LYS A 13 5.673 -5.820 -16.968 1.00 54.12 N ATOM 0 H LYS A 13 8.195 -10.758 -15.388 1.00 43.12 H new ATOM 0 HA LYS A 13 7.121 -10.451 -17.948 1.00 24.41 H new ATOM 0 HB2 LYS A 13 8.274 -8.788 -16.265 1.00 33.51 H new ATOM 0 HB3 LYS A 13 9.756 -9.248 -17.079 1.00 33.51 H new ATOM 0 HG2 LYS A 13 9.125 -7.365 -18.282 1.00 4.14 H new ATOM 0 HG3 LYS A 13 8.471 -8.650 -19.278 1.00 4.14 H new ATOM 0 HD2 LYS A 13 6.749 -6.988 -19.055 1.00 32.52 H new ATOM 0 HD3 LYS A 13 6.257 -8.368 -18.092 1.00 32.52 H new ATOM 0 HE2 LYS A 13 6.878 -7.292 -16.037 1.00 33.51 H new ATOM 0 HE3 LYS A 13 7.777 -6.041 -16.873 1.00 33.51 H new ATOM 0 HZ1 LYS A 13 5.641 -5.227 -16.114 1.00 54.12 H new ATOM 0 HZ2 LYS A 13 5.698 -5.212 -17.811 1.00 54.12 H new ATOM 0 HZ3 LYS A 13 4.827 -6.424 -17.002 1.00 54.12 H new ATOM 259 N HIS A 14 10.176 -11.729 -17.907 1.00 55.32 N ATOM 260 CA HIS A 14 11.141 -12.477 -18.704 1.00 24.01 C ATOM 261 C HIS A 14 10.815 -13.967 -18.694 1.00 62.41 C ATOM 262 O HIS A 14 10.610 -14.574 -19.746 1.00 31.44 O ATOM 263 CB HIS A 14 12.557 -12.249 -18.174 1.00 22.45 C ATOM 264 CG HIS A 14 12.998 -10.820 -18.238 1.00 3.51 C ATOM 265 ND1 HIS A 14 13.257 -10.164 -19.423 1.00 63.43 N ATOM 266 CD2 HIS A 14 13.224 -9.918 -17.254 1.00 41.42 C ATOM 267 CE1 HIS A 14 13.625 -8.922 -19.166 1.00 21.01 C ATOM 268 NE2 HIS A 14 13.613 -8.747 -17.857 1.00 13.52 N ATOM 0 H HIS A 14 10.471 -11.548 -16.947 1.00 55.32 H new ATOM 0 HA HIS A 14 11.083 -12.118 -19.731 1.00 24.01 H new ATOM 0 HB2 HIS A 14 12.608 -12.590 -17.140 1.00 22.45 H new ATOM 0 HB3 HIS A 14 13.253 -12.861 -18.747 1.00 22.45 H new ATOM 0 HD2 HIS A 14 13.118 -10.088 -16.193 1.00 41.42 H new ATOM 0 HE1 HIS A 14 13.890 -8.177 -19.901 1.00 21.01 H new ATOM 0 HE2 HIS A 14 13.854 -7.882 -17.372 1.00 13.52 H new ATOM 276 N ILE A 15 10.770 -14.550 -17.501 1.00 22.40 N ATOM 277 CA ILE A 15 10.469 -15.969 -17.355 1.00 71.14 C ATOM 278 C ILE A 15 9.094 -16.300 -17.926 1.00 62.52 C ATOM 279 O ILE A 15 8.981 -16.951 -18.966 1.00 0.21 O ATOM 280 CB ILE A 15 10.519 -16.407 -15.880 1.00 14.45 C ATOM 281 CG1 ILE A 15 11.879 -16.063 -15.269 1.00 13.04 C ATOM 282 CG2 ILE A 15 10.239 -17.897 -15.759 1.00 62.33 C ATOM 283 CD1 ILE A 15 11.914 -16.193 -13.762 1.00 5.20 C ATOM 0 H ILE A 15 10.938 -14.062 -16.621 1.00 22.40 H new ATOM 0 HA ILE A 15 11.232 -16.512 -17.912 1.00 71.14 H new ATOM 0 HB ILE A 15 9.748 -15.867 -15.330 1.00 14.45 H new ATOM 0 HG12 ILE A 15 12.638 -16.716 -15.700 1.00 13.04 H new ATOM 0 HG13 ILE A 15 12.144 -15.042 -15.544 1.00 13.04 H new ATOM 0 HG21 ILE A 15 10.278 -18.191 -14.710 1.00 62.33 H new ATOM 0 HG22 ILE A 15 9.249 -18.115 -16.160 1.00 62.33 H new ATOM 0 HG23 ILE A 15 10.989 -18.455 -16.320 1.00 62.33 H new ATOM 0 HD11 ILE A 15 12.908 -15.934 -13.397 1.00 5.20 H new ATOM 0 HD12 ILE A 15 11.179 -15.519 -13.322 1.00 5.20 H new ATOM 0 HD13 ILE A 15 11.680 -17.220 -13.480 1.00 5.20 H new ATOM 295 N THR A 16 8.049 -15.847 -17.240 1.00 25.40 N ATOM 296 CA THR A 16 6.682 -16.095 -17.678 1.00 53.32 C ATOM 297 C THR A 16 6.328 -15.235 -18.887 1.00 33.44 C ATOM 298 O THR A 16 5.765 -15.725 -19.866 1.00 71.21 O ATOM 299 CB THR A 16 5.671 -15.815 -16.550 1.00 20.11 C ATOM 300 OG1 THR A 16 6.071 -16.494 -15.354 1.00 43.14 O ATOM 301 CG2 THR A 16 4.274 -16.265 -16.951 1.00 2.30 C ATOM 0 H THR A 16 8.124 -15.306 -16.378 1.00 25.40 H new ATOM 0 HA THR A 16 6.625 -17.148 -17.954 1.00 53.32 H new ATOM 0 HB THR A 16 5.651 -14.740 -16.368 1.00 20.11 H new ATOM 0 HG1 THR A 16 5.448 -17.228 -15.170 1.00 43.14 H new ATOM 0 HG21 THR A 16 3.578 -16.057 -16.139 1.00 2.30 H new ATOM 0 HG22 THR A 16 3.961 -15.726 -17.845 1.00 2.30 H new ATOM 0 HG23 THR A 16 4.282 -17.335 -17.157 1.00 2.30 H new TER 309 THR A 16