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 78:sc= 1.08 USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= -0.323 (180deg=-0.661) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 2.079 10.309 0.554 1.00 0.00 N ATOM 47 CA GLU A 7 2.009 8.888 1.032 1.00 0.00 C ATOM 48 C GLU A 7 0.733 8.149 0.474 1.00 0.00 C ATOM 49 O GLU A 7 0.316 7.112 0.994 1.00 0.00 O ATOM 50 CB GLU A 7 2.137 8.951 2.593 1.00 0.00 C ATOM 51 CG GLU A 7 3.327 9.826 3.120 1.00 0.00 C ATOM 52 CD GLU A 7 4.034 9.372 4.382 1.00 0.00 C ATOM 53 OE1 GLU A 7 3.395 9.163 5.435 1.00 0.00 O ATOM 54 OE2 GLU A 7 5.270 9.212 4.307 1.00 0.00 O ATOM 0 HA GLU A 7 2.820 8.271 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.207 9.342 3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.253 7.937 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.070 9.894 2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.951 10.835 3.291 1.00 0.00 H new ATOM 55 N PHE A 8 0.152 8.665 -0.639 1.00 0.00 N ATOM 56 CA PHE A 8 -0.719 7.860 -1.561 1.00 0.00 C ATOM 57 C PHE A 8 0.091 6.784 -2.387 1.00 0.00 C ATOM 58 O PHE A 8 -0.465 5.759 -2.783 1.00 0.00 O ATOM 59 CB PHE A 8 -1.514 8.757 -2.567 1.00 0.00 C ATOM 60 CG PHE A 8 -2.801 8.151 -3.168 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.444 7.084 -2.528 1.00 0.00 C ATOM 62 CD2 PHE A 8 -3.296 8.615 -4.390 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.559 6.487 -3.114 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.410 8.017 -4.973 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.039 6.950 -4.333 1.00 0.00 C ATOM 0 H PHE A 8 0.266 9.637 -0.928 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.418 7.348 -0.900 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.779 9.685 -2.060 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.847 9.022 -3.387 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.075 6.723 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.811 9.443 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.051 5.663 -2.619 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.786 8.379 -5.919 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.901 6.482 -4.786 1.00 0.00 H new ATOM 66 N GLY A 9 1.371 7.072 -2.695 1.00 0.00 N ATOM 67 CA GLY A 9 2.317 6.072 -3.311 1.00 0.00 C ATOM 68 C GLY A 9 2.908 5.078 -2.229 1.00 0.00 C ATOM 69 O GLY A 9 3.213 3.915 -2.497 1.00 0.00 O ATOM 0 H GLY A 9 1.791 7.987 -2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.794 5.503 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.133 6.600 -3.804 1.00 0.00 H new ATOM 70 N VAL A 10 3.006 5.549 -0.968 1.00 0.00 N ATOM 71 CA VAL A 10 3.050 4.703 0.272 1.00 0.00 C ATOM 72 C VAL A 10 1.789 3.757 0.379 1.00 0.00 C ATOM 73 O VAL A 10 1.851 2.692 1.002 1.00 0.00 O ATOM 74 CB VAL A 10 3.232 5.620 1.547 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.643 4.927 2.863 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.374 6.697 1.307 1.00 0.00 C ATOM 0 H VAL A 10 3.059 6.547 -0.765 1.00 0.00 H new ATOM 0 HA VAL A 10 3.915 4.042 0.213 1.00 0.00 H new ATOM 0 HB VAL A 10 2.227 6.025 1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.732 5.672 3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.886 4.193 3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.602 4.426 2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.482 7.317 2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.316 6.189 1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.109 7.326 0.457 1.00 0.00 H new ATOM 77 N VAL A 11 0.633 4.176 -0.175 1.00 0.00 N ATOM 78 CA VAL A 11 -0.655 3.407 -0.163 1.00 0.00 C ATOM 79 C VAL A 11 -0.613 2.243 -1.217 1.00 0.00 C ATOM 80 O VAL A 11 -1.077 1.126 -0.979 1.00 0.00 O ATOM 81 CB VAL A 11 -1.923 4.363 -0.375 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.257 3.612 -0.134 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.911 5.507 0.676 1.00 0.00 C ATOM 0 H VAL A 11 0.554 5.073 -0.655 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.769 2.959 0.824 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.858 4.729 -1.399 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.092 4.295 -0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.337 2.779 -0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.282 3.233 0.888 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.777 6.151 0.523 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.949 5.081 1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.999 6.093 0.565 1.00 0.00 H new ATOM 84 N LEU A 12 -0.130 2.546 -2.445 1.00 0.00 N ATOM 85 CA LEU A 12 0.015 1.565 -3.573 1.00 0.00 C ATOM 86 C LEU A 12 1.110 0.470 -3.315 1.00 0.00 C ATOM 87 O LEU A 12 1.122 -0.620 -3.888 1.00 0.00 O ATOM 88 CB LEU A 12 0.357 2.343 -4.897 1.00 0.00 C ATOM 89 CG LEU A 12 -0.584 3.550 -5.153 1.00 0.00 C ATOM 90 CD1 LEU A 12 -0.630 3.906 -6.635 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.076 3.170 -4.756 1.00 0.00 C ATOM 0 H LEU A 12 0.176 3.486 -2.694 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.937 1.041 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.387 2.697 -4.848 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.296 1.656 -5.741 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.200 4.381 -4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.297 4.755 -6.785 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.371 4.166 -6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.997 3.051 -7.203 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.730 4.023 -4.939 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.408 2.323 -5.357 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.115 2.903 -3.700 1.00 0.00 H new ATOM 92 N SER A 13 2.134 0.822 -2.491 1.00 0.00 N ATOM 93 CA SER A 13 3.059 -0.167 -1.849 1.00 0.00 C ATOM 94 C SER A 13 2.412 -1.005 -0.674 1.00 0.00 C ATOM 95 O SER A 13 2.832 -2.128 -0.386 1.00 0.00 O ATOM 96 CB SER A 13 4.340 0.562 -1.357 1.00 0.00 C ATOM 97 OG SER A 13 4.683 1.699 -2.151 1.00 0.00 O ATOM 0 H SER A 13 2.345 1.791 -2.251 1.00 0.00 H new ATOM 0 HA SER A 13 3.305 -0.898 -2.619 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.195 0.879 -0.324 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.174 -0.140 -1.361 1.00 0.00 H new ATOM 0 HG SER A 13 4.107 2.454 -1.907 1.00 0.00 H new ATOM 98 N VAL A 14 1.402 -0.426 0.002 1.00 0.00 N ATOM 99 CA VAL A 14 0.432 -1.205 0.843 1.00 0.00 C ATOM 100 C VAL A 14 -0.434 -2.169 -0.067 1.00 0.00 C ATOM 101 O VAL A 14 -0.759 -3.277 0.361 1.00 0.00 O ATOM 102 CB VAL A 14 -0.469 -0.257 1.716 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.894 -0.831 2.011 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.112 0.092 3.110 1.00 0.00 C ATOM 0 H VAL A 14 1.224 0.578 -0.009 1.00 0.00 H new ATOM 0 HA VAL A 14 1.001 -1.821 1.539 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.513 0.629 1.082 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.454 -0.120 2.618 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.420 -1.000 1.071 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.802 -1.774 2.550 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.579 0.749 3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.253 -0.823 3.685 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.071 0.596 2.989 1.00 0.00 H new ATOM 105 N ASP A 15 -0.705 -1.749 -1.316 1.00 0.00 N ATOM 106 CA ASP A 15 -1.418 -2.561 -2.358 1.00 0.00 C ATOM 107 C ASP A 15 -0.548 -3.792 -2.835 1.00 0.00 C ATOM 108 O ASP A 15 -1.052 -4.881 -3.106 1.00 0.00 O ATOM 109 CB ASP A 15 -1.838 -1.594 -3.504 1.00 0.00 C ATOM 110 CG ASP A 15 -3.156 -0.832 -3.304 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.621 -0.732 -2.151 1.00 0.00 O ATOM 112 OD2 ASP A 15 -3.708 -0.299 -4.296 1.00 0.00 O ATOM 0 H ASP A 15 -0.437 -0.823 -1.650 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.319 -3.018 -1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.040 -0.865 -3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.912 -2.169 -4.427 1.00 0.00 H new ATOM 113 N ALA A 16 0.794 -3.599 -2.909 1.00 0.00 N ATOM 114 CA ALA A 16 1.807 -4.702 -2.838 1.00 0.00 C ATOM 115 C ALA A 16 1.679 -5.595 -1.536 1.00 0.00 C ATOM 116 O ALA A 16 2.097 -6.752 -1.508 1.00 0.00 O ATOM 117 CB ALA A 16 3.215 -4.070 -2.956 1.00 0.00 C ATOM 0 H ALA A 16 1.212 -2.675 -3.020 1.00 0.00 H new ATOM 0 HA ALA A 16 1.626 -5.389 -3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.971 -4.854 -2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.299 -3.544 -3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.368 -3.367 -2.137 1.00 0.00 H new ATOM 118 N LEU A 17 1.173 -4.975 -0.452 1.00 0.00 N ATOM 119 CA LEU A 17 0.667 -5.689 0.767 1.00 0.00 C ATOM 120 C LEU A 17 -0.850 -6.101 0.762 1.00 0.00 C ATOM 121 O LEU A 17 -1.315 -6.751 1.704 1.00 0.00 O ATOM 122 CB LEU A 17 0.969 -4.773 2.013 1.00 0.00 C ATOM 123 CG LEU A 17 2.475 -4.394 2.114 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.698 -3.213 3.058 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.321 -5.600 2.652 1.00 0.00 C ATOM 0 H LEU A 17 1.098 -3.960 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 17 1.191 -6.644 0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.371 -3.864 1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.664 -5.289 2.923 1.00 0.00 H new ATOM 0 HG LEU A 17 2.792 -4.124 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.762 -2.978 3.102 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.150 -2.345 2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.342 -3.472 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.370 -5.310 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.964 -5.882 3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.218 -6.448 1.974 1.00 0.00 H new ATOM 126 N LYS A 18 -1.619 -5.795 -0.301 1.00 0.00 N ATOM 127 CA LYS A 18 -2.847 -6.571 -0.699 1.00 0.00 C ATOM 128 C LYS A 18 -2.447 -7.960 -1.366 1.00 0.00 C ATOM 129 O LYS A 18 -3.077 -9.011 -1.271 1.00 0.00 O ATOM 130 CB LYS A 18 -3.757 -5.649 -1.577 1.00 0.00 C ATOM 131 CG LYS A 18 -4.395 -4.502 -0.704 1.00 0.00 C ATOM 132 CD LYS A 18 -3.338 -3.674 0.038 1.00 0.00 C ATOM 133 CE LYS A 18 -3.864 -2.819 1.201 1.00 0.00 C ATOM 134 NZ LYS A 18 -5.342 -2.675 1.095 1.00 0.00 N ATOM 0 H LYS A 18 -1.421 -5.007 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.438 -6.853 0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.170 -5.214 -2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.546 -6.242 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.982 -3.845 -1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.083 -4.940 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.576 -4.351 0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.847 -3.017 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.602 -3.282 2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.392 -1.837 1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.657 -1.883 1.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.603 -2.489 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.800 -3.552 1.415 1.00 0.00 H new ATOM 135 N LEU A 19 -1.256 -7.941 -2.018 1.00 0.00 N ATOM 136 CA LEU A 19 -0.327 -9.079 -2.303 1.00 0.00 C ATOM 137 C LEU A 19 0.302 -9.726 -1.014 1.00 0.00 C ATOM 138 O LEU A 19 0.440 -10.947 -0.905 1.00 0.00 O ATOM 139 CB LEU A 19 0.802 -8.569 -3.276 1.00 0.00 C ATOM 140 CG LEU A 19 0.195 -7.964 -4.604 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.255 -7.181 -5.377 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.390 -9.068 -5.510 1.00 0.00 C ATOM 0 H LEU A 19 -0.887 -7.066 -2.389 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.912 -9.874 -2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.403 -7.812 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.470 -9.394 -3.523 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.610 -7.289 -4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.815 -6.774 -6.287 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.628 -6.365 -4.758 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.079 -7.845 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.799 -8.618 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.397 -9.773 -5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.182 -9.595 -4.977 1.00 0.00 H new ATOM 143 N SER A 20 0.678 -8.880 -0.031 1.00 0.00 N ATOM 144 CA SER A 20 0.902 -9.317 1.393 1.00 0.00 C ATOM 145 C SER A 20 -0.175 -10.415 1.793 1.00 0.00 C ATOM 146 O SER A 20 0.056 -11.415 2.471 1.00 0.00 O ATOM 147 CB SER A 20 0.830 -8.148 2.420 1.00 0.00 C ATOM 148 OG SER A 20 1.637 -8.354 3.577 1.00 0.00 O ATOM 0 H SER A 20 0.837 -7.884 -0.183 1.00 0.00 H new ATOM 0 HA SER A 20 1.913 -9.722 1.433 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.141 -7.225 1.930 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.206 -8.011 2.730 1.00 0.00 H new ATOM 0 HG SER A 20 1.548 -7.586 4.179 1.00 0.00 H new ATOM 149 N ARG A 21 -1.441 -10.141 1.380 1.00 0.00 N ATOM 150 CA ARG A 21 -2.706 -10.840 1.796 1.00 0.00 C ATOM 151 C ARG A 21 -2.950 -12.178 0.997 1.00 0.00 C ATOM 152 O ARG A 21 -3.278 -13.235 1.538 1.00 0.00 O ATOM 153 CB ARG A 21 -3.880 -9.837 1.580 1.00 0.00 C ATOM 154 CG ARG A 21 -3.397 -8.361 1.873 1.00 0.00 C ATOM 155 CD ARG A 21 -4.123 -7.756 3.078 1.00 0.00 C ATOM 156 NE ARG A 21 -5.125 -6.768 2.586 1.00 0.00 N ATOM 157 CZ ARG A 21 -6.445 -6.909 2.641 1.00 0.00 C ATOM 158 NH1 ARG A 21 -7.039 -7.957 3.136 1.00 0.00 N ATOM 159 NH2 ARG A 21 -7.180 -5.950 2.176 1.00 0.00 N ATOM 0 H ARG A 21 -1.626 -9.391 0.714 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.630 -11.135 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.247 -9.911 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.712 -10.092 2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.323 -8.359 2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.571 -7.740 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.616 -8.539 3.654 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.410 -7.271 3.744 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.766 -5.908 2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.486 -8.728 3.509 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.058 -8.007 3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.742 -5.117 1.782 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.197 -6.027 2.203 1.00 0.00 H new