USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 101:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= -0.593 (180deg=-0.916) USER MOD Single : A 20 SER OG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.821 10.440 0.746 1.00 0.00 N ATOM 47 CA GLU A 7 1.681 9.059 1.319 1.00 0.00 C ATOM 48 C GLU A 7 0.679 8.175 0.484 1.00 0.00 C ATOM 49 O GLU A 7 0.301 7.078 0.905 1.00 0.00 O ATOM 50 CB GLU A 7 1.311 9.253 2.829 1.00 0.00 C ATOM 51 CG GLU A 7 2.167 10.311 3.599 1.00 0.00 C ATOM 52 CD GLU A 7 2.339 10.145 5.098 1.00 0.00 C ATOM 53 OE1 GLU A 7 1.450 10.524 5.890 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.406 9.627 5.486 1.00 0.00 O ATOM 0 HA GLU A 7 2.606 8.486 1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.262 9.542 2.894 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.409 8.293 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.160 10.325 3.150 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.723 11.291 3.422 1.00 0.00 H new ATOM 55 N PHE A 8 0.240 8.648 -0.707 1.00 0.00 N ATOM 56 CA PHE A 8 -0.497 7.820 -1.722 1.00 0.00 C ATOM 57 C PHE A 8 0.427 6.784 -2.470 1.00 0.00 C ATOM 58 O PHE A 8 -0.044 5.758 -2.964 1.00 0.00 O ATOM 59 CB PHE A 8 -1.220 8.717 -2.783 1.00 0.00 C ATOM 60 CG PHE A 8 -2.455 8.106 -3.480 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.692 8.071 -2.831 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.328 7.516 -4.745 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.786 7.451 -3.428 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.425 6.896 -5.340 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.649 6.861 -4.684 1.00 0.00 C ATOM 0 H PHE A 8 0.382 9.614 -1.002 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.236 7.259 -1.149 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.527 9.642 -2.294 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.495 8.988 -3.551 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.800 8.529 -1.859 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.379 7.542 -5.259 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.739 7.427 -2.920 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.323 6.441 -6.314 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.496 6.376 -5.147 1.00 0.00 H new ATOM 66 N GLY A 9 1.732 7.093 -2.608 1.00 0.00 N ATOM 67 CA GLY A 9 2.767 6.092 -3.056 1.00 0.00 C ATOM 68 C GLY A 9 3.101 5.035 -1.924 1.00 0.00 C ATOM 69 O GLY A 9 3.308 3.845 -2.165 1.00 0.00 O ATOM 0 H GLY A 9 2.111 8.021 -2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.407 5.571 -3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.679 6.617 -3.342 1.00 0.00 H new ATOM 70 N VAL A 10 3.085 5.494 -0.653 1.00 0.00 N ATOM 71 CA VAL A 10 2.966 4.638 0.579 1.00 0.00 C ATOM 72 C VAL A 10 1.703 3.688 0.513 1.00 0.00 C ATOM 73 O VAL A 10 1.734 2.562 1.017 1.00 0.00 O ATOM 74 CB VAL A 10 2.979 5.547 1.872 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.378 4.856 3.195 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.001 6.737 1.730 1.00 0.00 C ATOM 0 H VAL A 10 3.155 6.488 -0.436 1.00 0.00 H new ATOM 0 HA VAL A 10 3.831 3.977 0.631 1.00 0.00 H new ATOM 0 HB VAL A 10 1.936 5.857 1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.349 5.582 4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.680 4.046 3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.386 4.452 3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.984 7.341 2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.004 6.339 1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.723 7.355 0.876 1.00 0.00 H new ATOM 77 N VAL A 11 0.598 4.144 -0.111 1.00 0.00 N ATOM 78 CA VAL A 11 -0.725 3.442 -0.144 1.00 0.00 C ATOM 79 C VAL A 11 -0.708 2.242 -1.158 1.00 0.00 C ATOM 80 O VAL A 11 -1.028 1.097 -0.833 1.00 0.00 O ATOM 81 CB VAL A 11 -1.933 4.450 -0.449 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.306 3.737 -0.334 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.976 5.587 0.601 1.00 0.00 C ATOM 0 H VAL A 11 0.588 5.028 -0.620 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.897 3.033 0.852 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.763 4.829 -1.457 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.104 4.448 -0.547 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.351 2.916 -1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.429 3.345 0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.803 6.260 0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.116 5.160 1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.039 6.143 0.574 1.00 0.00 H new ATOM 84 N LEU A 12 -0.429 2.533 -2.451 1.00 0.00 N ATOM 85 CA LEU A 12 -0.428 1.518 -3.559 1.00 0.00 C ATOM 86 C LEU A 12 0.724 0.460 -3.440 1.00 0.00 C ATOM 87 O LEU A 12 0.682 -0.639 -3.994 1.00 0.00 O ATOM 88 CB LEU A 12 -0.324 2.265 -4.939 1.00 0.00 C ATOM 89 CG LEU A 12 -1.306 3.463 -5.052 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.682 3.860 -6.477 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.673 2.978 -4.380 1.00 0.00 C ATOM 0 H LEU A 12 -0.197 3.475 -2.767 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.362 0.962 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.696 2.623 -5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.525 1.559 -5.745 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.813 4.318 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.370 4.705 -6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.783 4.142 -7.025 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.161 3.017 -6.975 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.408 3.782 -4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.052 2.107 -4.914 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.493 2.714 -3.338 1.00 0.00 H new ATOM 92 N SER A 13 1.841 0.845 -2.766 1.00 0.00 N ATOM 93 CA SER A 13 2.856 -0.118 -2.227 1.00 0.00 C ATOM 94 C SER A 13 2.383 -0.931 -0.956 1.00 0.00 C ATOM 95 O SER A 13 2.815 -2.064 -0.731 1.00 0.00 O ATOM 96 CB SER A 13 4.186 0.630 -1.938 1.00 0.00 C ATOM 97 OG SER A 13 4.509 1.591 -2.945 1.00 0.00 O ATOM 0 H SER A 13 2.067 1.822 -2.579 1.00 0.00 H new ATOM 0 HA SER A 13 3.003 -0.869 -3.003 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.114 1.132 -0.973 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.996 -0.095 -1.860 1.00 0.00 H new ATOM 0 HG SER A 13 4.278 2.489 -2.627 1.00 0.00 H new ATOM 98 N VAL A 14 1.448 -0.359 -0.174 1.00 0.00 N ATOM 99 CA VAL A 14 0.616 -1.137 0.804 1.00 0.00 C ATOM 100 C VAL A 14 -0.340 -2.137 0.034 1.00 0.00 C ATOM 101 O VAL A 14 -0.604 -3.226 0.544 1.00 0.00 O ATOM 102 CB VAL A 14 -0.181 -0.191 1.773 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.548 -0.785 2.259 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.567 0.191 3.075 1.00 0.00 C ATOM 0 H VAL A 14 1.239 0.639 -0.190 1.00 0.00 H new ATOM 0 HA VAL A 14 1.286 -1.725 1.431 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.322 0.683 1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.038 -0.074 2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.188 -0.977 1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.370 -1.718 2.794 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.063 0.845 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.798 -0.712 3.640 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.493 0.709 2.824 1.00 0.00 H new ATOM 105 N ASP A 15 -0.752 -1.769 -1.192 1.00 0.00 N ATOM 106 CA ASP A 15 -1.589 -2.620 -2.101 1.00 0.00 C ATOM 107 C ASP A 15 -0.778 -3.855 -2.663 1.00 0.00 C ATOM 108 O ASP A 15 -1.299 -4.959 -2.806 1.00 0.00 O ATOM 109 CB ASP A 15 -2.183 -1.693 -3.204 1.00 0.00 C ATOM 110 CG ASP A 15 -3.475 -0.946 -2.844 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.395 0.171 -2.277 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.568 -1.455 -3.162 1.00 0.00 O ATOM 0 H ASP A 15 -0.518 -0.863 -1.598 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.414 -3.076 -1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.427 -0.956 -3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.373 -2.296 -4.092 1.00 0.00 H new ATOM 113 N ALA A 16 0.529 -3.647 -2.964 1.00 0.00 N ATOM 114 CA ALA A 16 1.573 -4.722 -3.013 1.00 0.00 C ATOM 115 C ALA A 16 1.625 -5.638 -1.718 1.00 0.00 C ATOM 116 O ALA A 16 2.115 -6.765 -1.775 1.00 0.00 O ATOM 117 CB ALA A 16 2.941 -4.045 -3.272 1.00 0.00 C ATOM 0 H ALA A 16 0.899 -2.722 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 16 1.312 -5.406 -3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.721 -4.805 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.908 -3.508 -4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.159 -3.344 -2.466 1.00 0.00 H new ATOM 118 N LEU A 17 1.203 -5.062 -0.576 1.00 0.00 N ATOM 119 CA LEU A 17 0.852 -5.840 0.663 1.00 0.00 C ATOM 120 C LEU A 17 -0.638 -6.318 0.795 1.00 0.00 C ATOM 121 O LEU A 17 -0.957 -7.171 1.636 1.00 0.00 O ATOM 122 CB LEU A 17 1.257 -4.955 1.903 1.00 0.00 C ATOM 123 CG LEU A 17 2.748 -4.500 1.831 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.045 -3.377 2.823 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.709 -5.697 2.152 1.00 0.00 C ATOM 0 H LEU A 17 1.091 -4.054 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 17 1.407 -6.777 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.612 -4.078 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.094 -5.520 2.821 1.00 0.00 H new ATOM 0 HG LEU A 17 2.915 -4.140 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.093 -3.088 2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.413 -2.517 2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.841 -3.723 3.836 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.743 -5.358 2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.503 -6.070 3.155 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.549 -6.496 1.428 1.00 0.00 H new ATOM 126 N LYS A 18 -1.563 -5.842 -0.064 1.00 0.00 N ATOM 127 CA LYS A 18 -2.831 -6.595 -0.390 1.00 0.00 C ATOM 128 C LYS A 18 -2.520 -7.911 -1.223 1.00 0.00 C ATOM 129 O LYS A 18 -3.250 -8.901 -1.270 1.00 0.00 O ATOM 130 CB LYS A 18 -3.841 -5.624 -1.079 1.00 0.00 C ATOM 131 CG LYS A 18 -4.339 -4.522 -0.066 1.00 0.00 C ATOM 132 CD LYS A 18 -3.177 -3.738 0.558 1.00 0.00 C ATOM 133 CE LYS A 18 -3.517 -2.993 1.859 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.970 -3.143 2.145 1.00 0.00 N ATOM 0 H LYS A 18 -1.474 -4.950 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.305 -6.951 0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.367 -5.148 -1.937 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.693 -6.188 -1.458 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.005 -3.831 -0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.922 -4.995 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.358 -4.429 0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.813 -3.015 -0.172 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.929 -3.393 2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.260 -1.938 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.224 -2.558 2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.520 -2.836 1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.182 -4.140 2.351 1.00 0.00 H new ATOM 135 N LEU A 19 -1.320 -7.932 -1.858 1.00 0.00 N ATOM 136 CA LEU A 19 -0.497 -9.108 -2.284 1.00 0.00 C ATOM 137 C LEU A 19 0.263 -9.801 -1.092 1.00 0.00 C ATOM 138 O LEU A 19 0.284 -11.026 -0.956 1.00 0.00 O ATOM 139 CB LEU A 19 0.508 -8.615 -3.395 1.00 0.00 C ATOM 140 CG LEU A 19 -0.248 -7.960 -4.616 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.731 -7.186 -5.500 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.976 -9.020 -5.466 1.00 0.00 C ATOM 0 H LEU A 19 -0.859 -7.057 -2.109 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.163 -9.876 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.200 -7.891 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.105 -9.457 -3.746 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.991 -7.275 -4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.192 -6.741 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.206 -6.399 -4.914 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.494 -7.866 -5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.485 -8.533 -6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.251 -9.736 -5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.707 -9.542 -4.849 1.00 0.00 H new ATOM 143 N SER A 20 0.850 -8.975 -0.193 1.00 0.00 N ATOM 144 CA SER A 20 1.190 -9.407 1.215 1.00 0.00 C ATOM 145 C SER A 20 0.037 -10.367 1.750 1.00 0.00 C ATOM 146 O SER A 20 0.213 -11.376 2.430 1.00 0.00 O ATOM 147 CB SER A 20 1.375 -8.248 2.241 1.00 0.00 C ATOM 148 OG SER A 20 2.473 -8.445 3.129 1.00 0.00 O ATOM 0 H SER A 20 1.103 -8.009 -0.401 1.00 0.00 H new ATOM 0 HA SER A 20 2.157 -9.904 1.142 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.519 -7.313 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.461 -8.140 2.825 1.00 0.00 H new ATOM 0 HG SER A 20 2.357 -7.882 3.923 1.00 0.00 H new ATOM 149 N ARG A 21 -1.219 -9.973 1.417 1.00 0.00 N ATOM 150 CA ARG A 21 -2.520 -10.601 1.816 1.00 0.00 C ATOM 151 C ARG A 21 -2.837 -11.899 0.974 1.00 0.00 C ATOM 152 O ARG A 21 -3.370 -12.897 1.463 1.00 0.00 O ATOM 153 CB ARG A 21 -3.623 -9.486 1.695 1.00 0.00 C ATOM 154 CG ARG A 21 -4.867 -10.004 0.919 1.00 0.00 C ATOM 155 CD ARG A 21 -6.033 -10.361 1.855 1.00 0.00 C ATOM 156 NE ARG A 21 -6.902 -11.337 1.137 1.00 0.00 N ATOM 157 CZ ARG A 21 -8.186 -11.568 1.379 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.871 -10.943 2.294 1.00 0.00 N ATOM 159 NH2 ARG A 21 -8.789 -12.465 0.666 1.00 0.00 N ATOM 0 H ARG A 21 -1.367 -9.156 0.825 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.480 -10.960 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.923 -9.159 2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.209 -8.616 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.193 -9.243 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.589 -10.883 0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.660 -10.791 2.785 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.598 -9.468 2.121 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.468 -11.878 0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.421 -10.232 2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.857 -11.165 2.433 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.277 -12.971 -0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.776 -12.666 0.827 1.00 0.00 H new