USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 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 4 ASN : amide:sc=-0.00631 X(o=-0.0063,f=-0.022) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -141:sc= -0.167 (180deg=-0.468) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 93:sc= 1.29 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 3.209 -4.937 -4.328 1.00 12.11 N ATOM 38 CA ILE A 3 2.963 -5.313 -5.710 1.00 24.53 C ATOM 39 C ILE A 3 1.483 -5.705 -5.891 1.00 71.14 C ATOM 40 O ILE A 3 0.843 -5.346 -6.895 1.00 61.30 O ATOM 41 CB ILE A 3 3.902 -6.486 -6.220 1.00 21.10 C ATOM 42 CG1 ILE A 3 5.419 -6.200 -6.010 1.00 60.35 C ATOM 43 CG2 ILE A 3 3.672 -6.736 -7.703 1.00 13.25 C ATOM 44 CD1 ILE A 3 5.939 -6.334 -4.585 1.00 74.21 C ATOM 0 HA ILE A 3 3.199 -4.440 -6.318 1.00 24.53 H new ATOM 0 HB ILE A 3 3.636 -7.359 -5.623 1.00 21.10 H new ATOM 0 HG12 ILE A 3 5.987 -6.879 -6.647 1.00 60.35 H new ATOM 0 HG13 ILE A 3 5.628 -5.188 -6.357 1.00 60.35 H new ATOM 0 HG21 ILE A 3 4.322 -7.543 -8.041 1.00 13.25 H new ATOM 0 HG22 ILE A 3 2.631 -7.015 -7.868 1.00 13.25 H new ATOM 0 HG23 ILE A 3 3.898 -5.829 -8.264 1.00 13.25 H new ATOM 0 HD11 ILE A 3 7.006 -6.111 -4.564 1.00 74.21 H new ATOM 0 HD12 ILE A 3 5.410 -5.635 -3.937 1.00 74.21 H new ATOM 0 HD13 ILE A 3 5.774 -7.352 -4.232 1.00 74.21 H new ATOM 56 N ASN A 4 0.923 -6.380 -4.893 1.00 11.41 N ATOM 57 CA ASN A 4 -0.481 -6.771 -4.945 1.00 20.52 C ATOM 58 C ASN A 4 -1.359 -5.611 -4.534 1.00 51.21 C ATOM 59 O ASN A 4 -2.483 -5.465 -5.006 1.00 51.33 O ATOM 60 CB ASN A 4 -0.791 -8.027 -4.109 1.00 73.23 C ATOM 61 CG ASN A 4 -2.292 -8.314 -4.031 1.00 21.55 C ATOM 62 OD1 ASN A 4 -2.972 -7.893 -3.086 1.00 54.32 O ATOM 63 ND2 ASN A 4 -2.824 -8.984 -5.018 1.00 53.45 N ATOM 0 H ASN A 4 1.414 -6.666 -4.046 1.00 11.41 H new ATOM 0 HA ASN A 4 -0.701 -7.038 -5.979 1.00 20.52 H new ATOM 0 HB2 ASN A 4 -0.281 -8.886 -4.544 1.00 73.23 H new ATOM 0 HB3 ASN A 4 -0.395 -7.898 -3.102 1.00 73.23 H new ATOM 0 HD21 ASN A 4 -3.826 -9.173 -5.024 1.00 53.45 H new ATOM 0 HD22 ASN A 4 -2.237 -9.318 -5.783 1.00 53.45 H new ATOM 70 N THR A 5 -0.848 -4.758 -3.687 1.00 13.31 N ATOM 71 CA THR A 5 -1.582 -3.572 -3.338 1.00 41.42 C ATOM 72 C THR A 5 -1.733 -2.685 -4.589 1.00 44.42 C ATOM 73 O THR A 5 -2.756 -2.048 -4.782 1.00 32.32 O ATOM 74 CB THR A 5 -0.902 -2.812 -2.222 1.00 35.04 C ATOM 75 OG1 THR A 5 -0.632 -3.728 -1.147 1.00 3.23 O ATOM 76 CG2 THR A 5 -1.803 -1.717 -1.701 1.00 63.24 C ATOM 0 H THR A 5 0.059 -4.859 -3.232 1.00 13.31 H new ATOM 0 HA THR A 5 -2.568 -3.862 -2.976 1.00 41.42 H new ATOM 0 HB THR A 5 0.018 -2.367 -2.602 1.00 35.04 H new ATOM 0 HG1 THR A 5 -0.189 -3.251 -0.414 1.00 3.23 H new ATOM 0 HG21 THR A 5 -1.297 -1.181 -0.898 1.00 63.24 H new ATOM 0 HG22 THR A 5 -2.038 -1.024 -2.509 1.00 63.24 H new ATOM 0 HG23 THR A 5 -2.725 -2.155 -1.319 1.00 63.24 H new ATOM 84 N ILE A 6 -0.729 -2.706 -5.468 1.00 2.12 N ATOM 85 CA ILE A 6 -0.835 -2.034 -6.756 1.00 71.42 C ATOM 86 C ILE A 6 -1.908 -2.721 -7.591 1.00 24.13 C ATOM 87 O ILE A 6 -2.661 -2.074 -8.303 1.00 62.32 O ATOM 88 CB ILE A 6 0.527 -1.978 -7.523 1.00 22.44 C ATOM 89 CG1 ILE A 6 1.548 -1.162 -6.724 1.00 21.24 C ATOM 90 CG2 ILE A 6 0.370 -1.405 -8.934 1.00 42.23 C ATOM 91 CD1 ILE A 6 1.067 0.223 -6.346 1.00 14.13 C ATOM 0 H ILE A 6 0.160 -3.179 -5.309 1.00 2.12 H new ATOM 0 HA ILE A 6 -1.118 -0.997 -6.574 1.00 71.42 H new ATOM 0 HB ILE A 6 0.887 -3.001 -7.629 1.00 22.44 H new ATOM 0 HG12 ILE A 6 1.803 -1.708 -5.816 1.00 21.24 H new ATOM 0 HG13 ILE A 6 2.463 -1.071 -7.309 1.00 21.24 H new ATOM 0 HG21 ILE A 6 1.341 -1.385 -9.429 1.00 42.23 H new ATOM 0 HG22 ILE A 6 -0.316 -2.030 -9.506 1.00 42.23 H new ATOM 0 HG23 ILE A 6 -0.027 -0.392 -8.873 1.00 42.23 H new ATOM 0 HD11 ILE A 6 1.846 0.737 -5.783 1.00 14.13 H new ATOM 0 HD12 ILE A 6 0.839 0.788 -7.250 1.00 14.13 H new ATOM 0 HD13 ILE A 6 0.169 0.142 -5.733 1.00 14.13 H new ATOM 103 N LYS A 7 -2.032 -4.026 -7.428 1.00 43.42 N ATOM 104 CA LYS A 7 -3.082 -4.779 -8.103 1.00 64.45 C ATOM 105 C LYS A 7 -4.436 -4.488 -7.461 1.00 13.31 C ATOM 106 O LYS A 7 -5.467 -4.865 -7.983 1.00 15.30 O ATOM 107 CB LYS A 7 -2.838 -6.298 -8.058 1.00 44.44 C ATOM 108 CG LYS A 7 -1.542 -6.776 -8.675 1.00 21.41 C ATOM 109 CD LYS A 7 -1.409 -6.373 -10.130 1.00 44.22 C ATOM 110 CE LYS A 7 -0.169 -6.992 -10.749 1.00 21.54 C ATOM 111 NZ LYS A 7 1.060 -6.668 -9.988 1.00 34.15 N ATOM 0 H LYS A 7 -1.421 -4.589 -6.836 1.00 43.42 H new ATOM 0 HA LYS A 7 -3.073 -4.460 -9.145 1.00 64.45 H new ATOM 0 HB2 LYS A 7 -2.863 -6.620 -7.017 1.00 44.44 H new ATOM 0 HB3 LYS A 7 -3.665 -6.795 -8.566 1.00 44.44 H new ATOM 0 HG2 LYS A 7 -0.703 -6.369 -8.111 1.00 21.41 H new ATOM 0 HG3 LYS A 7 -1.484 -7.862 -8.595 1.00 21.41 H new ATOM 0 HD2 LYS A 7 -2.294 -6.690 -10.682 1.00 44.22 H new ATOM 0 HD3 LYS A 7 -1.357 -5.287 -10.208 1.00 44.22 H new ATOM 0 HE2 LYS A 7 -0.290 -8.074 -10.796 1.00 21.54 H new ATOM 0 HE3 LYS A 7 -0.062 -6.639 -11.775 1.00 21.54 H new ATOM 0 HZ1 LYS A 7 1.842 -6.491 -10.650 1.00 34.15 H new ATOM 0 HZ2 LYS A 7 0.897 -5.819 -9.410 1.00 34.15 H new ATOM 0 HZ3 LYS A 7 1.305 -7.467 -9.369 1.00 34.15 H new ATOM 125 N SER A 8 -4.437 -3.826 -6.336 1.00 2.44 N ATOM 126 CA SER A 8 -5.677 -3.514 -5.703 1.00 71.33 C ATOM 127 C SER A 8 -6.039 -2.100 -6.072 1.00 21.33 C ATOM 128 O SER A 8 -7.157 -1.810 -6.456 1.00 13.42 O ATOM 129 CB SER A 8 -5.554 -3.705 -4.182 1.00 15.12 C ATOM 130 OG SER A 8 -6.794 -3.518 -3.520 1.00 12.11 O ATOM 0 H SER A 8 -3.603 -3.499 -5.849 1.00 2.44 H new ATOM 0 HA SER A 8 -6.470 -4.182 -6.039 1.00 71.33 H new ATOM 0 HB2 SER A 8 -5.179 -4.706 -3.972 1.00 15.12 H new ATOM 0 HB3 SER A 8 -4.822 -3.001 -3.786 1.00 15.12 H new ATOM 0 HG SER A 8 -6.674 -3.650 -2.556 1.00 12.11 H new ATOM 136 N LEU A 9 -5.061 -1.254 -6.016 1.00 21.33 N ATOM 137 CA LEU A 9 -5.195 0.121 -6.321 1.00 72.12 C ATOM 138 C LEU A 9 -5.554 0.300 -7.809 1.00 22.41 C ATOM 139 O LEU A 9 -6.590 0.878 -8.144 1.00 33.41 O ATOM 140 CB LEU A 9 -3.850 0.789 -5.947 1.00 75.23 C ATOM 141 CG LEU A 9 -3.754 2.314 -5.915 1.00 20.42 C ATOM 142 CD1 LEU A 9 -3.796 2.914 -7.305 1.00 32.01 C ATOM 143 CD2 LEU A 9 -4.850 2.882 -5.040 1.00 15.21 C ATOM 0 H LEU A 9 -4.114 -1.519 -5.746 1.00 21.33 H new ATOM 0 HA LEU A 9 -6.003 0.590 -5.759 1.00 72.12 H new ATOM 0 HB2 LEU A 9 -3.566 0.422 -4.961 1.00 75.23 H new ATOM 0 HB3 LEU A 9 -3.099 0.428 -6.650 1.00 75.23 H new ATOM 0 HG LEU A 9 -2.788 2.582 -5.488 1.00 20.42 H new ATOM 0 HD11 LEU A 9 -3.725 3.999 -7.235 1.00 32.01 H new ATOM 0 HD12 LEU A 9 -2.960 2.533 -7.891 1.00 32.01 H new ATOM 0 HD13 LEU A 9 -4.733 2.642 -7.790 1.00 32.01 H new ATOM 0 HD21 LEU A 9 -4.775 3.969 -5.022 1.00 15.21 H new ATOM 0 HD22 LEU A 9 -5.822 2.592 -5.440 1.00 15.21 H new ATOM 0 HD23 LEU A 9 -4.744 2.495 -4.027 1.00 15.21 H new ATOM 155 N ARG A 10 -4.731 -0.258 -8.669 1.00 73.11 N ATOM 156 CA ARG A 10 -4.854 -0.077 -10.103 1.00 45.31 C ATOM 157 C ARG A 10 -5.969 -0.964 -10.683 1.00 52.10 C ATOM 158 O ARG A 10 -6.899 -0.471 -11.322 1.00 54.10 O ATOM 159 CB ARG A 10 -3.497 -0.389 -10.750 1.00 5.04 C ATOM 160 CG ARG A 10 -3.341 0.017 -12.198 1.00 44.41 C ATOM 161 CD ARG A 10 -1.962 -0.285 -12.686 1.00 3.54 C ATOM 162 NE ARG A 10 -1.780 0.261 -14.005 1.00 2.11 N ATOM 163 CZ ARG A 10 -0.781 0.017 -14.813 1.00 34.45 C ATOM 164 NH1 ARG A 10 0.169 -0.854 -14.485 1.00 14.20 N ATOM 165 NH2 ARG A 10 -0.740 0.636 -15.966 1.00 70.42 N ATOM 0 H ARG A 10 -3.951 -0.855 -8.393 1.00 73.11 H new ATOM 0 HA ARG A 10 -5.132 0.954 -10.320 1.00 45.31 H new ATOM 0 HB2 ARG A 10 -2.718 0.106 -10.169 1.00 5.04 H new ATOM 0 HB3 ARG A 10 -3.319 -1.462 -10.673 1.00 5.04 H new ATOM 0 HG2 ARG A 10 -4.072 -0.511 -12.810 1.00 44.41 H new ATOM 0 HG3 ARG A 10 -3.545 1.082 -12.306 1.00 44.41 H new ATOM 0 HD2 ARG A 10 -1.224 0.137 -12.003 1.00 3.54 H new ATOM 0 HD3 ARG A 10 -1.801 -1.363 -12.703 1.00 3.54 H new ATOM 0 HE ARG A 10 -2.500 0.900 -14.342 1.00 2.11 H new ATOM 0 HH11 ARG A 10 0.125 -1.344 -13.591 1.00 14.20 H new ATOM 0 HH12 ARG A 10 0.941 -1.032 -15.127 1.00 14.20 H new ATOM 0 HH21 ARG A 10 -1.478 1.293 -16.218 1.00 70.42 H new ATOM 0 HH22 ARG A 10 0.030 0.461 -16.612 1.00 70.42 H new ATOM 179 N VAL A 11 -5.912 -2.256 -10.398 1.00 12.15 N ATOM 180 CA VAL A 11 -6.880 -3.202 -10.963 1.00 20.50 C ATOM 181 C VAL A 11 -8.323 -2.909 -10.508 1.00 22.32 C ATOM 182 O VAL A 11 -9.264 -3.065 -11.285 1.00 71.13 O ATOM 183 CB VAL A 11 -6.488 -4.690 -10.701 1.00 13.50 C ATOM 184 CG1 VAL A 11 -7.530 -5.660 -11.242 1.00 23.41 C ATOM 185 CG2 VAL A 11 -5.129 -4.996 -11.316 1.00 12.54 C ATOM 0 H VAL A 11 -5.214 -2.677 -9.785 1.00 12.15 H new ATOM 0 HA VAL A 11 -6.848 -3.052 -12.042 1.00 20.50 H new ATOM 0 HB VAL A 11 -6.438 -4.825 -9.620 1.00 13.50 H new ATOM 0 HG11 VAL A 11 -7.215 -6.683 -11.037 1.00 23.41 H new ATOM 0 HG12 VAL A 11 -8.488 -5.471 -10.758 1.00 23.41 H new ATOM 0 HG13 VAL A 11 -7.633 -5.521 -12.318 1.00 23.41 H new ATOM 0 HG21 VAL A 11 -4.869 -6.037 -11.125 1.00 12.54 H new ATOM 0 HG22 VAL A 11 -5.169 -4.823 -12.392 1.00 12.54 H new ATOM 0 HG23 VAL A 11 -4.374 -4.347 -10.872 1.00 12.54 H new ATOM 195 N LEU A 12 -8.519 -2.417 -9.287 1.00 12.51 N ATOM 196 CA LEU A 12 -9.843 -2.121 -8.859 1.00 61.23 C ATOM 197 C LEU A 12 -10.275 -0.758 -9.381 1.00 64.14 C ATOM 198 O LEU A 12 -11.468 -0.450 -9.482 1.00 14.44 O ATOM 199 CB LEU A 12 -9.978 -2.268 -7.353 1.00 35.42 C ATOM 200 CG LEU A 12 -11.299 -1.867 -6.772 1.00 73.32 C ATOM 201 CD1 LEU A 12 -12.415 -2.824 -7.192 1.00 51.41 C ATOM 202 CD2 LEU A 12 -11.223 -1.703 -5.270 1.00 32.03 C ATOM 0 H LEU A 12 -7.784 -2.226 -8.606 1.00 12.51 H new ATOM 0 HA LEU A 12 -10.531 -2.849 -9.288 1.00 61.23 H new ATOM 0 HB2 LEU A 12 -9.789 -3.309 -7.091 1.00 35.42 H new ATOM 0 HB3 LEU A 12 -9.198 -1.673 -6.878 1.00 35.42 H new ATOM 0 HG LEU A 12 -11.551 -0.889 -7.183 1.00 73.32 H new ATOM 0 HD11 LEU A 12 -13.358 -2.500 -6.751 1.00 51.41 H new ATOM 0 HD12 LEU A 12 -12.504 -2.825 -8.278 1.00 51.41 H new ATOM 0 HD13 LEU A 12 -12.180 -3.831 -6.847 1.00 51.41 H new ATOM 0 HD21 LEU A 12 -12.201 -1.412 -4.886 1.00 32.03 H new ATOM 0 HD22 LEU A 12 -10.921 -2.647 -4.816 1.00 32.03 H new ATOM 0 HD23 LEU A 12 -10.492 -0.932 -5.025 1.00 32.03 H new ATOM 214 N ARG A 13 -9.310 0.018 -9.778 1.00 50.42 N ATOM 215 CA ARG A 13 -9.582 1.300 -10.430 1.00 22.52 C ATOM 216 C ARG A 13 -9.983 1.023 -11.876 1.00 70.20 C ATOM 217 O ARG A 13 -10.508 1.886 -12.584 1.00 11.05 O ATOM 218 CB ARG A 13 -8.370 2.253 -10.345 1.00 22.52 C ATOM 219 CG ARG A 13 -8.578 3.643 -10.960 1.00 75.02 C ATOM 220 CD ARG A 13 -9.816 4.346 -10.405 1.00 34.52 C ATOM 221 NE ARG A 13 -9.818 4.455 -8.939 1.00 72.40 N ATOM 222 CZ ARG A 13 -10.849 4.920 -8.215 1.00 72.22 C ATOM 223 NH1 ARG A 13 -11.934 5.387 -8.828 1.00 13.22 N ATOM 224 NH2 ARG A 13 -10.791 4.920 -6.888 1.00 5.34 N ATOM 0 H ARG A 13 -8.320 -0.200 -9.669 1.00 50.42 H new ATOM 0 HA ARG A 13 -10.398 1.807 -9.915 1.00 22.52 H new ATOM 0 HB2 ARG A 13 -8.099 2.376 -9.296 1.00 22.52 H new ATOM 0 HB3 ARG A 13 -7.522 1.779 -10.840 1.00 22.52 H new ATOM 0 HG2 ARG A 13 -7.698 4.257 -10.769 1.00 75.02 H new ATOM 0 HG3 ARG A 13 -8.672 3.548 -12.042 1.00 75.02 H new ATOM 0 HD2 ARG A 13 -9.881 5.345 -10.836 1.00 34.52 H new ATOM 0 HD3 ARG A 13 -10.706 3.803 -10.723 1.00 34.52 H new ATOM 0 HE ARG A 13 -8.981 4.158 -8.438 1.00 72.40 H new ATOM 0 HH11 ARG A 13 -11.982 5.391 -9.847 1.00 13.22 H new ATOM 0 HH12 ARG A 13 -12.718 5.740 -8.279 1.00 13.22 H new ATOM 0 HH21 ARG A 13 -9.960 4.566 -6.414 1.00 5.34 H new ATOM 0 HH22 ARG A 13 -11.577 5.274 -6.343 1.00 5.34 H new ATOM 238 N VAL A 14 -9.745 -0.196 -12.296 1.00 63.44 N ATOM 239 CA VAL A 14 -10.174 -0.630 -13.593 1.00 15.23 C ATOM 240 C VAL A 14 -11.527 -1.327 -13.473 1.00 50.03 C ATOM 241 O VAL A 14 -12.515 -0.919 -14.095 1.00 50.24 O ATOM 242 CB VAL A 14 -9.155 -1.601 -14.250 1.00 65.03 C ATOM 243 CG1 VAL A 14 -9.661 -2.088 -15.600 1.00 13.31 C ATOM 244 CG2 VAL A 14 -7.806 -0.929 -14.411 1.00 62.40 C ATOM 0 H VAL A 14 -9.253 -0.905 -11.751 1.00 63.44 H new ATOM 0 HA VAL A 14 -10.252 0.252 -14.228 1.00 15.23 H new ATOM 0 HB VAL A 14 -9.042 -2.463 -13.593 1.00 65.03 H new ATOM 0 HG11 VAL A 14 -8.930 -2.766 -16.040 1.00 13.31 H new ATOM 0 HG12 VAL A 14 -10.607 -2.612 -15.466 1.00 13.31 H new ATOM 0 HG13 VAL A 14 -9.809 -1.235 -16.262 1.00 13.31 H new ATOM 0 HG21 VAL A 14 -7.106 -1.625 -14.873 1.00 62.40 H new ATOM 0 HG22 VAL A 14 -7.912 -0.047 -15.043 1.00 62.40 H new ATOM 0 HG23 VAL A 14 -7.429 -0.631 -13.433 1.00 62.40 H new ATOM 254 N LEU A 15 -11.576 -2.337 -12.626 1.00 24.35 N ATOM 255 CA LEU A 15 -12.746 -3.195 -12.495 1.00 31.23 C ATOM 256 C LEU A 15 -13.973 -2.523 -12.000 1.00 10.34 C ATOM 257 O LEU A 15 -15.055 -2.813 -12.477 1.00 12.02 O ATOM 258 CB LEU A 15 -12.469 -4.454 -11.693 1.00 54.34 C ATOM 259 CG LEU A 15 -11.495 -5.436 -12.310 1.00 1.42 C ATOM 260 CD1 LEU A 15 -11.277 -6.605 -11.377 1.00 43.43 C ATOM 261 CD2 LEU A 15 -12.012 -5.925 -13.649 1.00 73.23 C ATOM 0 H LEU A 15 -10.806 -2.589 -12.006 1.00 24.35 H new ATOM 0 HA LEU A 15 -12.958 -3.479 -13.526 1.00 31.23 H new ATOM 0 HB2 LEU A 15 -12.087 -4.161 -10.715 1.00 54.34 H new ATOM 0 HB3 LEU A 15 -13.415 -4.969 -11.525 1.00 54.34 H new ATOM 0 HG LEU A 15 -10.544 -4.929 -12.470 1.00 1.42 H new ATOM 0 HD11 LEU A 15 -10.575 -7.306 -11.829 1.00 43.43 H new ATOM 0 HD12 LEU A 15 -10.872 -6.245 -10.431 1.00 43.43 H new ATOM 0 HD13 LEU A 15 -12.227 -7.108 -11.196 1.00 43.43 H new ATOM 0 HD21 LEU A 15 -11.300 -6.630 -14.079 1.00 73.23 H new ATOM 0 HD22 LEU A 15 -12.973 -6.420 -13.509 1.00 73.23 H new ATOM 0 HD23 LEU A 15 -12.135 -5.077 -14.323 1.00 73.23 H new ATOM 273 N ARG A 16 -13.843 -1.652 -11.076 1.00 2.11 N ATOM 274 CA ARG A 16 -14.969 -1.036 -10.546 1.00 53.04 C ATOM 275 C ARG A 16 -15.598 -0.008 -11.537 1.00 11.01 C ATOM 276 O ARG A 16 -16.706 -0.242 -12.018 1.00 4.14 O ATOM 277 CB ARG A 16 -14.683 -0.457 -9.156 1.00 11.41 C ATOM 278 CG ARG A 16 -15.841 0.273 -8.618 1.00 22.20 C ATOM 279 CD ARG A 16 -16.981 -0.638 -8.302 1.00 23.34 C ATOM 280 NE ARG A 16 -18.178 0.132 -8.120 1.00 61.42 N ATOM 281 CZ ARG A 16 -19.222 -0.227 -7.427 1.00 55.21 C ATOM 282 NH1 ARG A 16 -19.190 -1.299 -6.627 1.00 50.53 N ATOM 283 NH2 ARG A 16 -20.296 0.510 -7.500 1.00 1.40 N ATOM 0 H ARG A 16 -12.954 -1.355 -10.675 1.00 2.11 H new ATOM 0 HA ARG A 16 -15.734 -1.799 -10.405 1.00 53.04 H new ATOM 0 HB2 ARG A 16 -14.414 -1.264 -8.475 1.00 11.41 H new ATOM 0 HB3 ARG A 16 -13.825 0.213 -9.211 1.00 11.41 H new ATOM 0 HG2 ARG A 16 -15.544 0.808 -7.716 1.00 22.20 H new ATOM 0 HG3 ARG A 16 -16.165 1.022 -9.341 1.00 22.20 H new ATOM 0 HD2 ARG A 16 -17.119 -1.357 -9.109 1.00 23.34 H new ATOM 0 HD3 ARG A 16 -16.764 -1.209 -7.399 1.00 23.34 H new ATOM 0 HE ARG A 16 -18.215 1.044 -8.575 1.00 61.42 H new ATOM 0 HH11 ARG A 16 -18.337 -1.853 -6.551 1.00 50.53 H new ATOM 0 HH12 ARG A 16 -20.019 -1.562 -6.093 1.00 50.53 H new ATOM 0 HH21 ARG A 16 -20.304 1.343 -8.089 1.00 1.40 H new ATOM 0 HH22 ARG A 16 -21.128 0.253 -6.969 1.00 1.40 H new ATOM 297 N PRO A 17 -14.889 1.079 -11.943 1.00 72.30 N ATOM 298 CA PRO A 17 -15.492 2.133 -12.746 1.00 32.10 C ATOM 299 C PRO A 17 -15.695 1.729 -14.199 1.00 5.00 C ATOM 300 O PRO A 17 -16.708 2.096 -14.817 1.00 32.22 O ATOM 301 CB PRO A 17 -14.490 3.302 -12.641 1.00 65.24 C ATOM 302 CG PRO A 17 -13.476 2.856 -11.640 1.00 54.43 C ATOM 303 CD PRO A 17 -13.475 1.368 -11.722 1.00 71.32 C ATOM 0 HA PRO A 17 -16.490 2.382 -12.386 1.00 32.10 H new ATOM 0 HB2 PRO A 17 -14.027 3.512 -13.605 1.00 65.24 H new ATOM 0 HB3 PRO A 17 -14.985 4.218 -12.319 1.00 65.24 H new ATOM 0 HG2 PRO A 17 -12.491 3.264 -11.868 1.00 54.43 H new ATOM 0 HG3 PRO A 17 -13.737 3.195 -10.637 1.00 54.43 H new ATOM 0 HD2 PRO A 17 -12.851 1.004 -12.538 1.00 71.32 H new ATOM 0 HD3 PRO A 17 -13.102 0.908 -10.807 1.00 71.32 H new ATOM 311 N LEU A 18 -14.795 0.914 -14.747 1.00 45.23 N ATOM 312 CA LEU A 18 -14.922 0.596 -16.137 1.00 13.51 C ATOM 313 C LEU A 18 -15.882 -0.472 -16.364 1.00 51.32 C ATOM 314 O LEU A 18 -16.446 -0.545 -17.405 1.00 74.20 O ATOM 315 CB LEU A 18 -13.655 0.246 -16.834 1.00 41.20 C ATOM 316 CG LEU A 18 -12.702 1.398 -17.193 1.00 50.33 C ATOM 317 CD1 LEU A 18 -12.093 2.060 -15.964 1.00 13.10 C ATOM 318 CD2 LEU A 18 -11.632 0.911 -18.133 1.00 1.03 C ATOM 0 H LEU A 18 -14.007 0.486 -14.261 1.00 45.23 H new ATOM 0 HA LEU A 18 -15.273 1.532 -16.571 1.00 13.51 H new ATOM 0 HB2 LEU A 18 -13.109 -0.459 -16.207 1.00 41.20 H new ATOM 0 HB3 LEU A 18 -13.911 -0.278 -17.755 1.00 41.20 H new ATOM 0 HG LEU A 18 -13.293 2.166 -17.693 1.00 50.33 H new ATOM 0 HD11 LEU A 18 -11.429 2.866 -16.276 1.00 13.10 H new ATOM 0 HD12 LEU A 18 -12.888 2.466 -15.338 1.00 13.10 H new ATOM 0 HD13 LEU A 18 -11.526 1.322 -15.397 1.00 13.10 H new ATOM 0 HD21 LEU A 18 -10.963 1.735 -18.381 1.00 1.03 H new ATOM 0 HD22 LEU A 18 -11.064 0.113 -17.655 1.00 1.03 H new ATOM 0 HD23 LEU A 18 -12.094 0.532 -19.045 1.00 1.03 H new ATOM 330 N LYS A 19 -16.073 -1.320 -15.400 1.00 1.50 N ATOM 331 CA LYS A 19 -17.069 -2.338 -15.556 1.00 50.54 C ATOM 332 C LYS A 19 -18.405 -1.818 -15.242 1.00 53.02 C ATOM 333 O LYS A 19 -19.390 -2.359 -15.664 1.00 23.02 O ATOM 334 CB LYS A 19 -16.735 -3.652 -14.886 1.00 40.11 C ATOM 335 CG LYS A 19 -15.849 -4.569 -15.716 1.00 51.03 C ATOM 336 CD LYS A 19 -14.500 -3.964 -16.096 1.00 71.40 C ATOM 337 CE LYS A 19 -13.705 -4.939 -16.968 1.00 2.34 C ATOM 338 NZ LYS A 19 -12.384 -4.411 -17.379 1.00 33.35 N ATOM 0 H LYS A 19 -15.566 -1.330 -14.515 1.00 1.50 H new ATOM 0 HA LYS A 19 -17.077 -2.608 -16.612 1.00 50.54 H new ATOM 0 HB2 LYS A 19 -16.239 -3.447 -13.937 1.00 40.11 H new ATOM 0 HB3 LYS A 19 -17.663 -4.175 -14.654 1.00 40.11 H new ATOM 0 HG2 LYS A 19 -15.677 -5.490 -15.159 1.00 51.03 H new ATOM 0 HG3 LYS A 19 -16.381 -4.842 -16.627 1.00 51.03 H new ATOM 0 HD2 LYS A 19 -14.652 -3.027 -16.632 1.00 71.40 H new ATOM 0 HD3 LYS A 19 -13.934 -3.727 -15.195 1.00 71.40 H new ATOM 0 HE2 LYS A 19 -13.562 -5.871 -16.422 1.00 2.34 H new ATOM 0 HE3 LYS A 19 -14.287 -5.177 -17.858 1.00 2.34 H new ATOM 0 HZ1 LYS A 19 -11.896 -5.117 -17.966 1.00 33.35 H new ATOM 0 HZ2 LYS A 19 -12.515 -3.536 -17.926 1.00 33.35 H new ATOM 0 HZ3 LYS A 19 -11.813 -4.209 -16.534 1.00 33.35 H new ATOM 352 N THR A 20 -18.423 -0.727 -14.548 1.00 1.12 N ATOM 353 CA THR A 20 -19.642 -0.005 -14.364 1.00 60.22 C ATOM 354 C THR A 20 -20.140 0.492 -15.743 1.00 4.41 C ATOM 355 O THR A 20 -21.323 0.328 -16.090 1.00 14.42 O ATOM 356 CB THR A 20 -19.466 1.182 -13.402 1.00 74.50 C ATOM 357 OG1 THR A 20 -19.131 0.711 -12.084 1.00 32.51 O ATOM 358 CG2 THR A 20 -20.728 1.984 -13.347 1.00 71.24 C ATOM 0 H THR A 20 -17.606 -0.314 -14.098 1.00 1.12 H new ATOM 0 HA THR A 20 -20.377 -0.673 -13.916 1.00 60.22 H new ATOM 0 HB THR A 20 -18.655 1.812 -13.768 1.00 74.50 H new ATOM 0 HG1 THR A 20 -18.157 0.688 -11.983 1.00 32.51 H new ATOM 0 HG21 THR A 20 -20.596 2.823 -12.664 1.00 71.24 H new ATOM 0 HG22 THR A 20 -20.964 2.360 -14.343 1.00 71.24 H new ATOM 0 HG23 THR A 20 -21.545 1.354 -12.995 1.00 71.24 H new ATOM 366 N ILE A 21 -19.224 1.053 -16.543 1.00 33.51 N ATOM 367 CA ILE A 21 -19.597 1.505 -17.865 1.00 51.22 C ATOM 368 C ILE A 21 -19.680 0.354 -18.849 1.00 54.12 C ATOM 369 O ILE A 21 -20.522 0.351 -19.746 1.00 71.23 O ATOM 370 CB ILE A 21 -18.776 2.740 -18.395 1.00 43.13 C ATOM 371 CG1 ILE A 21 -17.249 2.504 -18.472 1.00 71.44 C ATOM 372 CG2 ILE A 21 -19.069 3.970 -17.554 1.00 41.22 C ATOM 373 CD1 ILE A 21 -16.770 1.753 -19.705 1.00 23.45 C ATOM 0 H ILE A 21 -18.245 1.197 -16.295 1.00 33.51 H new ATOM 0 HA ILE A 21 -20.606 1.905 -17.766 1.00 51.22 H new ATOM 0 HB ILE A 21 -19.109 2.895 -19.421 1.00 43.13 H new ATOM 0 HG12 ILE A 21 -16.746 3.470 -18.437 1.00 71.44 H new ATOM 0 HG13 ILE A 21 -16.938 1.951 -17.586 1.00 71.44 H new ATOM 0 HG21 ILE A 21 -18.494 4.815 -17.933 1.00 41.22 H new ATOM 0 HG22 ILE A 21 -20.133 4.202 -17.607 1.00 41.22 H new ATOM 0 HG23 ILE A 21 -18.791 3.777 -16.518 1.00 41.22 H new ATOM 0 HD11 ILE A 21 -15.687 1.639 -19.664 1.00 23.45 H new ATOM 0 HD12 ILE A 21 -17.237 0.769 -19.736 1.00 23.45 H new ATOM 0 HD13 ILE A 21 -17.042 2.312 -20.600 1.00 23.45 H new ATOM 385 N LYS A 22 -18.811 -0.622 -18.684 1.00 22.43 N ATOM 386 CA LYS A 22 -18.866 -1.838 -19.469 1.00 11.14 C ATOM 387 C LYS A 22 -20.186 -2.607 -19.272 1.00 4.31 C ATOM 388 O LYS A 22 -20.572 -3.370 -20.138 1.00 13.22 O ATOM 389 CB LYS A 22 -17.661 -2.732 -19.195 1.00 23.20 C ATOM 390 CG LYS A 22 -17.103 -3.368 -20.439 1.00 22.04 C ATOM 391 CD LYS A 22 -16.574 -2.286 -21.364 1.00 3.21 C ATOM 392 CE LYS A 22 -16.078 -2.843 -22.679 1.00 73.23 C ATOM 393 NZ LYS A 22 -15.679 -1.767 -23.600 1.00 64.21 N ATOM 0 H LYS A 22 -18.050 -0.595 -18.005 1.00 22.43 H new ATOM 0 HA LYS A 22 -18.830 -1.535 -20.515 1.00 11.14 H new ATOM 0 HB2 LYS A 22 -16.880 -2.142 -18.714 1.00 23.20 H new ATOM 0 HB3 LYS A 22 -17.949 -3.514 -18.492 1.00 23.20 H new ATOM 0 HG2 LYS A 22 -16.304 -4.062 -20.179 1.00 22.04 H new ATOM 0 HG3 LYS A 22 -17.877 -3.947 -20.943 1.00 22.04 H new ATOM 0 HD2 LYS A 22 -17.362 -1.558 -21.555 1.00 3.21 H new ATOM 0 HD3 LYS A 22 -15.762 -1.754 -20.869 1.00 3.21 H new ATOM 0 HE2 LYS A 22 -15.230 -3.504 -22.500 1.00 73.23 H new ATOM 0 HE3 LYS A 22 -16.861 -3.446 -23.139 1.00 73.23 H new ATOM 0 HZ1 LYS A 22 -15.343 -2.181 -24.493 1.00 64.21 H new ATOM 0 HZ2 LYS A 22 -16.496 -1.151 -23.789 1.00 64.21 H new ATOM 0 HZ3 LYS A 22 -14.916 -1.207 -23.170 1.00 64.21 H new ATOM 407 N ARG A 23 -20.882 -2.397 -18.138 1.00 61.22 N ATOM 408 CA ARG A 23 -22.208 -2.990 -17.920 1.00 20.13 C ATOM 409 C ARG A 23 -23.239 -2.494 -18.932 1.00 63.30 C ATOM 410 O ARG A 23 -24.326 -3.059 -19.034 1.00 13.04 O ATOM 411 CB ARG A 23 -22.725 -2.723 -16.508 1.00 1.40 C ATOM 412 CG ARG A 23 -22.080 -3.545 -15.417 1.00 73.04 C ATOM 413 CD ARG A 23 -22.488 -5.012 -15.472 1.00 24.34 C ATOM 414 NE ARG A 23 -23.939 -5.205 -15.291 1.00 0.43 N ATOM 415 CZ ARG A 23 -24.525 -6.372 -14.983 1.00 25.24 C ATOM 416 NH1 ARG A 23 -23.794 -7.456 -14.754 1.00 73.45 N ATOM 417 NH2 ARG A 23 -25.841 -6.443 -14.879 1.00 30.32 N ATOM 0 H ARG A 23 -20.547 -1.823 -17.364 1.00 61.22 H new ATOM 0 HA ARG A 23 -22.076 -4.064 -18.055 1.00 20.13 H new ATOM 0 HB2 ARG A 23 -22.579 -1.667 -16.279 1.00 1.40 H new ATOM 0 HB3 ARG A 23 -23.799 -2.907 -16.492 1.00 1.40 H new ATOM 0 HG2 ARG A 23 -20.996 -3.469 -15.503 1.00 73.04 H new ATOM 0 HG3 ARG A 23 -22.353 -3.132 -14.446 1.00 73.04 H new ATOM 0 HD2 ARG A 23 -22.186 -5.433 -16.431 1.00 24.34 H new ATOM 0 HD3 ARG A 23 -21.953 -5.563 -14.699 1.00 24.34 H new ATOM 0 HE ARG A 23 -24.542 -4.391 -15.409 1.00 0.43 H new ATOM 0 HH11 ARG A 23 -22.777 -7.407 -14.811 1.00 73.45 H new ATOM 0 HH12 ARG A 23 -24.249 -8.338 -14.521 1.00 73.45 H new ATOM 0 HH21 ARG A 23 -26.410 -5.611 -15.033 1.00 30.32 H new ATOM 0 HH22 ARG A 23 -26.287 -7.330 -14.645 1.00 30.32 H new ATOM 431 N LEU A 24 -22.937 -1.421 -19.642 1.00 2.12 N ATOM 432 CA LEU A 24 -23.853 -0.941 -20.652 1.00 63.23 C ATOM 433 C LEU A 24 -23.922 -1.886 -21.874 1.00 32.10 C ATOM 434 O LEU A 24 -25.008 -2.369 -22.191 1.00 20.20 O ATOM 435 CB LEU A 24 -23.653 0.552 -21.051 1.00 51.33 C ATOM 436 CG LEU A 24 -24.139 1.643 -20.060 1.00 23.31 C ATOM 437 CD1 LEU A 24 -25.619 1.495 -19.744 1.00 0.14 C ATOM 438 CD2 LEU A 24 -23.312 1.675 -18.787 1.00 43.22 C ATOM 0 H LEU A 24 -22.080 -0.877 -19.539 1.00 2.12 H new ATOM 0 HA LEU A 24 -24.834 -0.961 -20.177 1.00 63.23 H new ATOM 0 HB2 LEU A 24 -22.589 0.711 -21.227 1.00 51.33 H new ATOM 0 HB3 LEU A 24 -24.161 0.714 -22.002 1.00 51.33 H new ATOM 0 HG LEU A 24 -23.997 2.601 -20.561 1.00 23.31 H new ATOM 0 HD11 LEU A 24 -25.922 2.276 -19.047 1.00 0.14 H new ATOM 0 HD12 LEU A 24 -26.198 1.584 -20.663 1.00 0.14 H new ATOM 0 HD13 LEU A 24 -25.799 0.518 -19.295 1.00 0.14 H new ATOM 0 HD21 LEU A 24 -23.691 2.455 -18.126 1.00 43.22 H new ATOM 0 HD22 LEU A 24 -23.379 0.710 -18.285 1.00 43.22 H new ATOM 0 HD23 LEU A 24 -22.271 1.884 -19.034 1.00 43.22 H new ATOM 450 N PRO A 25 -22.801 -2.177 -22.600 1.00 72.22 N ATOM 451 CA PRO A 25 -22.846 -3.108 -23.727 1.00 4.42 C ATOM 452 C PRO A 25 -22.582 -4.561 -23.338 1.00 52.31 C ATOM 453 O PRO A 25 -22.683 -5.474 -24.163 1.00 0.51 O ATOM 454 CB PRO A 25 -21.768 -2.577 -24.653 1.00 11.31 C ATOM 455 CG PRO A 25 -20.727 -2.016 -23.730 1.00 24.04 C ATOM 456 CD PRO A 25 -21.451 -1.561 -22.478 1.00 32.34 C ATOM 0 HA PRO A 25 -23.838 -3.146 -24.177 1.00 4.42 H new ATOM 0 HB2 PRO A 25 -21.358 -3.368 -25.280 1.00 11.31 H new ATOM 0 HB3 PRO A 25 -22.160 -1.811 -25.322 1.00 11.31 H new ATOM 0 HG2 PRO A 25 -19.976 -2.769 -23.490 1.00 24.04 H new ATOM 0 HG3 PRO A 25 -20.204 -1.182 -24.198 1.00 24.04 H new ATOM 0 HD2 PRO A 25 -20.939 -1.897 -21.576 1.00 32.34 H new ATOM 0 HD3 PRO A 25 -21.511 -0.474 -22.424 1.00 32.34 H new ATOM 464 N LYS A 26 -22.276 -4.769 -22.110 1.00 30.34 N ATOM 465 CA LYS A 26 -21.945 -6.100 -21.610 1.00 32.31 C ATOM 466 C LYS A 26 -22.537 -6.349 -20.242 1.00 35.04 C ATOM 467 O LYS A 26 -22.128 -5.730 -19.253 1.00 61.21 O ATOM 468 CB LYS A 26 -20.425 -6.315 -21.519 1.00 55.23 C ATOM 469 CG LYS A 26 -19.660 -6.278 -22.835 1.00 61.34 C ATOM 470 CD LYS A 26 -18.165 -6.480 -22.611 1.00 64.00 C ATOM 471 CE LYS A 26 -17.855 -7.852 -22.018 1.00 5.20 C ATOM 472 NZ LYS A 26 -16.422 -8.012 -21.713 1.00 13.41 N ATOM 0 H LYS A 26 -22.241 -4.035 -21.402 1.00 30.34 H new ATOM 0 HA LYS A 26 -22.372 -6.801 -22.328 1.00 32.31 H new ATOM 0 HB2 LYS A 26 -20.010 -5.552 -20.860 1.00 55.23 H new ATOM 0 HB3 LYS A 26 -20.243 -7.279 -21.044 1.00 55.23 H new ATOM 0 HG2 LYS A 26 -20.039 -7.054 -23.500 1.00 61.34 H new ATOM 0 HG3 LYS A 26 -19.830 -5.322 -23.331 1.00 61.34 H new ATOM 0 HD2 LYS A 26 -17.638 -6.367 -23.559 1.00 64.00 H new ATOM 0 HD3 LYS A 26 -17.790 -5.704 -21.944 1.00 64.00 H new ATOM 0 HE2 LYS A 26 -18.437 -7.993 -21.107 1.00 5.20 H new ATOM 0 HE3 LYS A 26 -18.165 -8.628 -22.718 1.00 5.20 H new ATOM 0 HZ1 LYS A 26 -16.256 -8.957 -21.312 1.00 13.41 H new ATOM 0 HZ2 LYS A 26 -15.867 -7.903 -22.586 1.00 13.41 H new ATOM 0 HZ3 LYS A 26 -16.131 -7.288 -21.025 1.00 13.41 H new