USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 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 ILE N :NH3+ -166:sc= -0.302 (180deg=-0.699) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.345 3.231 -4.712 1.00 33.32 N1+ ATOM 2 CA ILE A 1 7.177 2.270 -3.970 1.00 54.53 C ATOM 3 C ILE A 1 6.237 1.118 -3.597 1.00 61.11 C ATOM 4 O ILE A 1 5.060 1.399 -3.382 1.00 5.25 O ATOM 5 CB ILE A 1 7.812 2.945 -2.716 1.00 40.12 C ATOM 6 CG1 ILE A 1 8.595 4.242 -3.057 1.00 32.11 C ATOM 7 CG2 ILE A 1 8.735 1.984 -1.934 1.00 24.31 C ATOM 8 CD1 ILE A 1 7.767 5.538 -2.982 1.00 34.13 C ATOM 0 H1 ILE A 1 6.957 3.918 -5.198 1.00 33.32 H new ATOM 0 H2 ILE A 1 5.770 2.723 -5.414 1.00 33.32 H new ATOM 0 H3 ILE A 1 5.720 3.733 -4.050 1.00 33.32 H new ATOM 0 HA ILE A 1 8.017 1.906 -4.562 1.00 54.53 H new ATOM 0 HB ILE A 1 6.965 3.213 -2.085 1.00 40.12 H new ATOM 0 HG12 ILE A 1 9.441 4.328 -2.375 1.00 32.11 H new ATOM 0 HG13 ILE A 1 9.005 4.148 -4.063 1.00 32.11 H new ATOM 0 HG21 ILE A 1 9.152 2.502 -1.070 1.00 24.31 H new ATOM 0 HG22 ILE A 1 8.160 1.121 -1.597 1.00 24.31 H new ATOM 0 HG23 ILE A 1 9.545 1.649 -2.582 1.00 24.31 H new ATOM 0 HD11 ILE A 1 8.399 6.389 -3.236 1.00 34.13 H new ATOM 0 HD12 ILE A 1 6.936 5.480 -3.685 1.00 34.13 H new ATOM 0 HD13 ILE A 1 7.379 5.664 -1.971 1.00 34.13 H new ATOM 20 N LEU A 2 6.714 -0.131 -3.532 1.00 33.43 N ATOM 21 CA LEU A 2 5.929 -1.298 -3.124 1.00 2.13 C ATOM 22 C LEU A 2 6.870 -2.227 -2.335 1.00 60.11 C ATOM 23 O LEU A 2 7.714 -2.869 -2.961 1.00 73.45 O ATOM 24 CB LEU A 2 5.271 -1.948 -4.370 1.00 31.44 C ATOM 25 CG LEU A 2 4.067 -2.888 -4.114 1.00 63.14 C ATOM 26 CD1 LEU A 2 4.406 -4.145 -3.296 1.00 3.41 C ATOM 27 CD2 LEU A 2 2.847 -2.151 -3.538 1.00 0.33 C ATOM 0 H LEU A 2 7.679 -0.362 -3.768 1.00 33.43 H new ATOM 0 HA LEU A 2 5.097 -1.039 -2.469 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.943 -1.150 -5.036 1.00 31.44 H new ATOM 0 HB3 LEU A 2 6.036 -2.513 -4.902 1.00 31.44 H new ATOM 0 HG LEU A 2 3.794 -3.248 -5.106 1.00 63.14 H new ATOM 0 HD11 LEU A 2 3.507 -4.746 -3.164 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.159 -4.730 -3.823 1.00 3.41 H new ATOM 0 HD13 LEU A 2 4.793 -3.851 -2.320 1.00 3.41 H new ATOM 0 HD21 LEU A 2 2.035 -2.860 -3.379 1.00 0.33 H new ATOM 0 HD22 LEU A 2 3.116 -1.689 -2.588 1.00 0.33 H new ATOM 0 HD23 LEU A 2 2.524 -1.380 -4.238 1.00 0.33 H new ATOM 39 N PRO A 3 6.807 -2.280 -0.986 1.00 60.51 N ATOM 40 CA PRO A 3 7.652 -3.179 -0.188 1.00 64.32 C ATOM 41 C PRO A 3 7.040 -4.597 -0.159 1.00 50.42 C ATOM 42 O PRO A 3 6.265 -4.914 0.740 1.00 30.13 O ATOM 43 CB PRO A 3 7.665 -2.520 1.204 1.00 71.00 C ATOM 44 CG PRO A 3 6.319 -1.813 1.312 1.00 44.34 C ATOM 45 CD PRO A 3 5.997 -1.407 -0.128 1.00 55.53 C ATOM 0 HA PRO A 3 8.659 -3.306 -0.585 1.00 64.32 H new ATOM 0 HB2 PRO A 3 7.786 -3.263 1.992 1.00 71.00 H new ATOM 0 HB3 PRO A 3 8.491 -1.815 1.300 1.00 71.00 H new ATOM 0 HG2 PRO A 3 5.554 -2.472 1.721 1.00 44.34 H new ATOM 0 HG3 PRO A 3 6.376 -0.945 1.968 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.935 -1.529 -0.339 1.00 55.53 H new ATOM 0 HD3 PRO A 3 6.238 -0.358 -0.301 1.00 55.53 H new ATOM 53 N TRP A 4 7.385 -5.444 -1.141 1.00 61.53 N ATOM 54 CA TRP A 4 6.827 -6.791 -1.359 1.00 71.12 C ATOM 55 C TRP A 4 6.916 -7.758 -0.159 1.00 64.35 C ATOM 56 O TRP A 4 6.046 -8.605 0.017 1.00 13.23 O ATOM 57 CB TRP A 4 7.461 -7.422 -2.620 1.00 13.51 C ATOM 58 CG TRP A 4 6.562 -7.466 -3.817 1.00 61.30 C ATOM 59 CD1 TRP A 4 6.718 -6.745 -4.951 1.00 14.13 C ATOM 60 CD2 TRP A 4 5.366 -8.280 -4.017 1.00 23.02 C ATOM 61 NE1 TRP A 4 5.699 -7.052 -5.831 1.00 1.42 N ATOM 62 CE2 TRP A 4 4.840 -7.998 -5.314 1.00 73.44 C ATOM 63 CE3 TRP A 4 4.673 -9.236 -3.237 1.00 74.22 C ATOM 64 CZ2 TRP A 4 3.690 -8.635 -5.813 1.00 0.30 C ATOM 65 CZ3 TRP A 4 3.518 -9.881 -3.726 1.00 24.13 C ATOM 66 CH2 TRP A 4 3.027 -9.583 -5.012 1.00 33.03 C ATOM 0 H TRP A 4 8.091 -5.200 -1.836 1.00 61.53 H new ATOM 0 HA TRP A 4 5.757 -6.638 -1.498 1.00 71.12 H new ATOM 0 HB2 TRP A 4 8.359 -6.861 -2.878 1.00 13.51 H new ATOM 0 HB3 TRP A 4 7.777 -8.438 -2.382 1.00 13.51 H new ATOM 0 HD1 TRP A 4 7.514 -6.040 -5.139 1.00 14.13 H new ATOM 0 HE1 TRP A 4 5.594 -6.629 -6.753 1.00 1.42 H new ATOM 0 HE3 TRP A 4 5.035 -9.476 -2.248 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 3.320 -8.399 -6.800 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 3.007 -10.607 -3.111 1.00 24.13 H new ATOM 0 HH2 TRP A 4 2.143 -10.081 -5.383 1.00 33.03 H new ATOM 77 N LYS A 5 7.967 -7.641 0.666 1.00 51.43 N ATOM 78 CA LYS A 5 8.102 -8.170 2.032 1.00 30.10 C ATOM 79 C LYS A 5 8.216 -9.699 2.213 1.00 34.24 C ATOM 80 O LYS A 5 8.799 -10.125 3.212 1.00 4.12 O ATOM 81 CB LYS A 5 7.035 -7.566 2.985 1.00 53.45 C ATOM 82 CG LYS A 5 7.422 -6.196 3.577 1.00 74.44 C ATOM 83 CD LYS A 5 8.404 -6.300 4.757 1.00 32.22 C ATOM 84 CE LYS A 5 8.688 -4.938 5.408 1.00 71.12 C ATOM 85 NZ LYS A 5 9.604 -5.065 6.558 1.00 60.44 N1+ ATOM 0 H LYS A 5 8.805 -7.138 0.375 1.00 51.43 H new ATOM 0 HA LYS A 5 9.099 -7.828 2.311 1.00 30.10 H new ATOM 0 HB2 LYS A 5 6.096 -7.463 2.442 1.00 53.45 H new ATOM 0 HB3 LYS A 5 6.856 -8.265 3.802 1.00 53.45 H new ATOM 0 HG2 LYS A 5 7.868 -5.583 2.794 1.00 74.44 H new ATOM 0 HG3 LYS A 5 6.519 -5.683 3.908 1.00 74.44 H new ATOM 0 HD2 LYS A 5 7.996 -6.979 5.506 1.00 32.22 H new ATOM 0 HD3 LYS A 5 9.341 -6.735 4.409 1.00 32.22 H new ATOM 0 HE2 LYS A 5 9.122 -4.265 4.669 1.00 71.12 H new ATOM 0 HE3 LYS A 5 7.751 -4.489 5.737 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 9.773 -4.126 6.972 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 9.178 -5.688 7.274 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 10.507 -5.470 6.239 1.00 60.44 H new ATOM 99 N TRP A 6 7.663 -10.522 1.312 1.00 10.01 N ATOM 100 CA TRP A 6 7.522 -11.980 1.452 1.00 33.32 C ATOM 101 C TRP A 6 8.867 -12.706 1.234 1.00 41.55 C ATOM 102 O TRP A 6 9.057 -13.435 0.260 1.00 40.21 O ATOM 103 CB TRP A 6 6.444 -12.487 0.461 1.00 33.41 C ATOM 104 CG TRP A 6 5.766 -13.798 0.782 1.00 50.45 C ATOM 105 CD1 TRP A 6 6.301 -14.870 1.420 1.00 1.12 C ATOM 106 CD2 TRP A 6 4.371 -14.153 0.531 1.00 13.01 C ATOM 107 NE1 TRP A 6 5.338 -15.848 1.588 1.00 44.55 N ATOM 108 CE2 TRP A 6 4.127 -15.457 1.060 1.00 71.24 C ATOM 109 CE3 TRP A 6 3.275 -13.487 -0.066 1.00 75.32 C ATOM 110 CZ2 TRP A 6 2.860 -16.065 1.007 1.00 60.34 C ATOM 111 CZ3 TRP A 6 1.999 -14.085 -0.123 1.00 34.45 C ATOM 112 CH2 TRP A 6 1.791 -15.370 0.413 1.00 61.53 C ATOM 0 H TRP A 6 7.286 -10.177 0.429 1.00 10.01 H new ATOM 0 HA TRP A 6 7.206 -12.205 2.471 1.00 33.32 H new ATOM 0 HB2 TRP A 6 5.673 -11.720 0.380 1.00 33.41 H new ATOM 0 HB3 TRP A 6 6.906 -12.579 -0.522 1.00 33.41 H new ATOM 0 HD1 TRP A 6 7.327 -14.948 1.748 1.00 1.12 H new ATOM 0 HE1 TRP A 6 5.503 -16.745 2.045 1.00 44.55 H new ATOM 0 HE3 TRP A 6 3.418 -12.502 -0.486 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 2.710 -17.053 1.417 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 1.177 -13.554 -0.580 1.00 34.45 H new ATOM 0 HH2 TRP A 6 0.811 -15.822 0.368 1.00 61.53 H new ATOM 123 N LYS A 7 9.808 -12.502 2.162 1.00 5.03 N ATOM 124 CA LYS A 7 11.138 -13.104 2.291 1.00 10.53 C ATOM 125 C LYS A 7 12.110 -12.547 1.241 1.00 73.35 C ATOM 126 O LYS A 7 13.108 -11.920 1.579 1.00 14.52 O ATOM 127 CB LYS A 7 11.106 -14.658 2.279 1.00 64.53 C ATOM 128 CG LYS A 7 10.246 -15.317 3.380 1.00 45.51 C ATOM 129 CD LYS A 7 9.959 -16.808 3.104 1.00 22.03 C ATOM 130 CE LYS A 7 11.173 -17.738 3.308 1.00 43.21 C ATOM 131 NZ LYS A 7 10.957 -19.064 2.696 1.00 62.12 N1+ ATOM 0 H LYS A 7 9.638 -11.842 2.920 1.00 5.03 H new ATOM 0 HA LYS A 7 11.510 -12.818 3.275 1.00 10.53 H new ATOM 0 HB2 LYS A 7 10.737 -14.988 1.308 1.00 64.53 H new ATOM 0 HB3 LYS A 7 12.128 -15.025 2.373 1.00 64.53 H new ATOM 0 HG2 LYS A 7 10.756 -15.221 4.339 1.00 45.51 H new ATOM 0 HG3 LYS A 7 9.301 -14.780 3.467 1.00 45.51 H new ATOM 0 HD2 LYS A 7 9.151 -17.137 3.757 1.00 22.03 H new ATOM 0 HD3 LYS A 7 9.604 -16.914 2.079 1.00 22.03 H new ATOM 0 HE2 LYS A 7 12.061 -17.278 2.874 1.00 43.21 H new ATOM 0 HE3 LYS A 7 11.365 -17.857 4.374 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 11.794 -19.660 2.854 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 10.125 -19.514 3.128 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 10.799 -18.953 1.674 1.00 62.12 H new ATOM 145 N TRP A 8 11.787 -12.821 -0.024 1.00 25.42 N ATOM 146 CA TRP A 8 12.518 -12.596 -1.272 1.00 1.54 C ATOM 147 C TRP A 8 11.724 -13.329 -2.371 1.00 22.23 C ATOM 148 O TRP A 8 11.613 -12.861 -3.499 1.00 32.13 O ATOM 149 CB TRP A 8 13.947 -13.201 -1.212 1.00 54.32 C ATOM 150 CG TRP A 8 14.956 -12.593 -2.138 1.00 71.22 C ATOM 151 CD1 TRP A 8 15.012 -12.767 -3.478 1.00 54.22 C ATOM 152 CD2 TRP A 8 16.079 -11.721 -1.800 1.00 43.22 C ATOM 153 NE1 TRP A 8 16.083 -12.062 -3.988 1.00 53.12 N ATOM 154 CE2 TRP A 8 16.785 -11.406 -3.000 1.00 61.44 C ATOM 155 CE3 TRP A 8 16.577 -11.164 -0.598 1.00 22.23 C ATOM 156 CZ2 TRP A 8 17.928 -10.588 -3.007 1.00 23.22 C ATOM 157 CZ3 TRP A 8 17.725 -10.344 -0.591 1.00 24.30 C ATOM 158 CH2 TRP A 8 18.401 -10.057 -1.793 1.00 71.34 C ATOM 0 H TRP A 8 10.890 -13.264 -0.222 1.00 25.42 H new ATOM 0 HA TRP A 8 12.617 -11.527 -1.459 1.00 1.54 H new ATOM 0 HB2 TRP A 8 14.317 -13.108 -0.191 1.00 54.32 H new ATOM 0 HB3 TRP A 8 13.879 -14.267 -1.430 1.00 54.32 H new ATOM 0 HD1 TRP A 8 14.325 -13.365 -4.059 1.00 54.22 H new ATOM 0 HE1 TRP A 8 16.326 -12.030 -4.978 1.00 53.12 H new ATOM 0 HE3 TRP A 8 16.068 -11.371 0.332 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 18.437 -10.370 -3.934 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 18.087 -9.934 0.340 1.00 24.30 H new ATOM 0 HH2 TRP A 8 19.281 -9.431 -1.783 1.00 71.34 H new ATOM 169 N THR A 9 11.170 -14.494 -2.019 1.00 25.21 N ATOM 170 CA THR A 9 10.481 -15.453 -2.869 1.00 12.20 C ATOM 171 C THR A 9 9.232 -15.947 -2.116 1.00 41.15 C ATOM 172 O THR A 9 9.368 -16.280 -0.929 1.00 51.33 O ATOM 173 CB THR A 9 11.462 -16.606 -3.199 1.00 24.02 C ATOM 174 OG1 THR A 9 12.265 -16.832 -2.023 1.00 31.33 O ATOM 175 CG2 THR A 9 12.417 -16.245 -4.349 1.00 64.25 C ATOM 0 H THR A 9 11.198 -14.811 -1.050 1.00 25.21 H new ATOM 0 HA THR A 9 10.158 -15.009 -3.810 1.00 12.20 H new ATOM 0 HB THR A 9 10.883 -17.480 -3.497 1.00 24.02 H new ATOM 0 HG1 THR A 9 12.899 -17.559 -2.195 1.00 31.33 H new ATOM 0 HG21 THR A 9 13.085 -17.084 -4.544 1.00 64.25 H new ATOM 0 HG22 THR A 9 11.839 -16.025 -5.247 1.00 64.25 H new ATOM 0 HG23 THR A 9 13.005 -15.370 -4.073 1.00 64.25 H new