USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 Set 1.1: A 5 LYS NZ :NH3+ 138:sc= -0.0186 (180deg=-0.694) USER MOD Set 1.2: A 8 GLN : amide:sc= 0.149 K(o=0.13,f=-0.81) USER MOD Single : A 12 LYS NZ :NH3+ -144:sc= -0.63 (180deg=-2.33!) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 3.814 -1.263 -2.044 1.00 54.21 N ATOM 26 CA LEU A 2 5.073 -1.999 -2.064 1.00 31.04 C ATOM 27 C LEU A 2 6.203 -1.130 -2.606 1.00 23.21 C ATOM 28 O LEU A 2 7.381 -1.421 -2.394 1.00 34.32 O ATOM 29 CB LEU A 2 4.934 -3.264 -2.913 1.00 10.41 C ATOM 30 CG LEU A 2 4.770 -3.047 -4.418 1.00 4.13 C ATOM 31 CD1 LEU A 2 5.457 -4.159 -5.195 1.00 4.10 C ATOM 32 CD2 LEU A 2 3.297 -2.967 -4.788 1.00 15.11 C ATOM 0 HA LEU A 2 5.316 -2.282 -1.040 1.00 31.04 H new ATOM 0 HB2 LEU A 2 5.814 -3.886 -2.750 1.00 10.41 H new ATOM 0 HB3 LEU A 2 4.074 -3.828 -2.551 1.00 10.41 H new ATOM 0 HG LEU A 2 5.242 -2.101 -4.683 1.00 4.13 H new ATOM 0 HD11 LEU A 2 5.330 -3.988 -6.264 1.00 4.10 H new ATOM 0 HD12 LEU A 2 6.520 -4.169 -4.953 1.00 4.10 H new ATOM 0 HD13 LEU A 2 5.014 -5.118 -4.926 1.00 4.10 H new ATOM 0 HD21 LEU A 2 3.200 -2.812 -5.863 1.00 15.11 H new ATOM 0 HD22 LEU A 2 2.801 -3.896 -4.509 1.00 15.11 H new ATOM 0 HD23 LEU A 2 2.833 -2.135 -4.258 1.00 15.11 H new ATOM 44 N PHE A 3 5.837 -0.061 -3.305 1.00 44.11 N ATOM 45 CA PHE A 3 6.821 0.852 -3.877 1.00 34.32 C ATOM 46 C PHE A 3 6.615 2.270 -3.353 1.00 3.10 C ATOM 47 O PHE A 3 7.573 2.956 -2.994 1.00 60.44 O ATOM 48 CB PHE A 3 6.729 0.842 -5.404 1.00 64.22 C ATOM 49 CG PHE A 3 7.552 -0.238 -6.047 1.00 35.42 C ATOM 50 CD1 PHE A 3 6.946 -1.371 -6.566 1.00 63.44 C ATOM 51 CD2 PHE A 3 8.929 -0.121 -6.132 1.00 4.21 C ATOM 52 CE1 PHE A 3 7.701 -2.367 -7.158 1.00 33.24 C ATOM 53 CE2 PHE A 3 9.689 -1.113 -6.722 1.00 60.23 C ATOM 54 CZ PHE A 3 9.074 -2.237 -7.237 1.00 35.43 C ATOM 0 H PHE A 3 4.867 0.195 -3.489 1.00 44.11 H new ATOM 0 HA PHE A 3 7.813 0.513 -3.577 1.00 34.32 H new ATOM 0 HB2 PHE A 3 5.687 0.716 -5.696 1.00 64.22 H new ATOM 0 HB3 PHE A 3 7.052 1.810 -5.786 1.00 64.22 H new ATOM 0 HD1 PHE A 3 5.873 -1.477 -6.508 1.00 63.44 H new ATOM 0 HD2 PHE A 3 9.415 0.757 -5.732 1.00 4.21 H new ATOM 0 HE1 PHE A 3 7.218 -3.246 -7.558 1.00 33.24 H new ATOM 0 HE2 PHE A 3 10.762 -1.009 -6.780 1.00 60.23 H new ATOM 0 HZ PHE A 3 9.665 -3.013 -7.701 1.00 35.43 H new ATOM 64 N ASP A 4 5.360 2.703 -3.313 1.00 2.34 N ATOM 65 CA ASP A 4 5.028 4.040 -2.832 1.00 73.45 C ATOM 66 C ASP A 4 5.555 4.255 -1.417 1.00 50.44 C ATOM 67 O ASP A 4 6.164 5.283 -1.120 1.00 45.11 O ATOM 68 CB ASP A 4 3.514 4.254 -2.864 1.00 74.02 C ATOM 69 CG ASP A 4 3.136 5.646 -3.330 1.00 53.22 C ATOM 70 OD1 ASP A 4 3.448 5.989 -4.490 1.00 2.42 O ATOM 71 OD2 ASP A 4 2.527 6.392 -2.536 1.00 14.43 O ATOM 0 H ASP A 4 4.556 2.149 -3.607 1.00 2.34 H new ATOM 0 HA ASP A 4 5.504 4.766 -3.491 1.00 73.45 H new ATOM 0 HB2 ASP A 4 3.060 3.517 -3.526 1.00 74.02 H new ATOM 0 HB3 ASP A 4 3.105 4.084 -1.868 1.00 74.02 H new ATOM 76 N LYS A 5 5.315 3.280 -0.547 1.00 45.41 N ATOM 77 CA LYS A 5 5.766 3.362 0.837 1.00 13.13 C ATOM 78 C LYS A 5 7.253 3.694 0.907 1.00 31.21 C ATOM 79 O LYS A 5 7.710 4.342 1.849 1.00 51.21 O ATOM 80 CB LYS A 5 5.492 2.043 1.563 1.00 71.21 C ATOM 81 CG LYS A 5 4.014 1.737 1.731 1.00 32.35 C ATOM 82 CD LYS A 5 3.330 2.762 2.620 1.00 53.22 C ATOM 83 CE LYS A 5 3.918 2.765 4.023 1.00 52.35 C ATOM 84 NZ LYS A 5 4.949 3.826 4.189 1.00 3.32 N ATOM 0 H LYS A 5 4.811 2.424 -0.776 1.00 45.41 H new ATOM 0 HA LYS A 5 5.210 4.162 1.327 1.00 13.13 H new ATOM 0 HB2 LYS A 5 5.962 1.229 1.011 1.00 71.21 H new ATOM 0 HB3 LYS A 5 5.962 2.075 2.546 1.00 71.21 H new ATOM 0 HG2 LYS A 5 3.531 1.722 0.754 1.00 32.35 H new ATOM 0 HG3 LYS A 5 3.894 0.743 2.161 1.00 32.35 H new ATOM 0 HD2 LYS A 5 3.433 3.754 2.179 1.00 53.22 H new ATOM 0 HD3 LYS A 5 2.263 2.545 2.672 1.00 53.22 H new ATOM 0 HE2 LYS A 5 3.121 2.916 4.751 1.00 52.35 H new ATOM 0 HE3 LYS A 5 4.361 1.792 4.233 1.00 52.35 H new ATOM 0 HZ1 LYS A 5 4.826 4.288 5.113 1.00 3.32 H new ATOM 0 HZ2 LYS A 5 5.897 3.400 4.138 1.00 3.32 H new ATOM 0 HZ3 LYS A 5 4.845 4.532 3.432 1.00 3.32 H new ATOM 98 N ILE A 6 8.002 3.247 -0.095 1.00 72.51 N ATOM 99 CA ILE A 6 9.436 3.499 -0.148 1.00 25.34 C ATOM 100 C ILE A 6 9.739 4.807 -0.871 1.00 34.14 C ATOM 101 O ILE A 6 10.663 5.532 -0.503 1.00 65.33 O ATOM 102 CB ILE A 6 10.184 2.351 -0.852 1.00 44.30 C ATOM 103 CG1 ILE A 6 9.971 1.036 -0.100 1.00 14.34 C ATOM 104 CG2 ILE A 6 11.668 2.672 -0.958 1.00 13.31 C ATOM 105 CD1 ILE A 6 8.696 0.319 -0.486 1.00 41.24 C ATOM 0 H ILE A 6 7.639 2.708 -0.881 1.00 72.51 H new ATOM 0 HA ILE A 6 9.782 3.569 0.883 1.00 25.34 H new ATOM 0 HB ILE A 6 9.783 2.240 -1.859 1.00 44.30 H new ATOM 0 HG12 ILE A 6 10.819 0.378 -0.288 1.00 14.34 H new ATOM 0 HG13 ILE A 6 9.955 1.238 0.971 1.00 14.34 H new ATOM 0 HG21 ILE A 6 12.183 1.851 -1.458 1.00 13.31 H new ATOM 0 HG22 ILE A 6 11.802 3.588 -1.533 1.00 13.31 H new ATOM 0 HG23 ILE A 6 12.083 2.807 0.041 1.00 13.31 H new ATOM 0 HD11 ILE A 6 8.611 -0.605 0.086 1.00 41.24 H new ATOM 0 HD12 ILE A 6 7.840 0.959 -0.272 1.00 41.24 H new ATOM 0 HD13 ILE A 6 8.718 0.086 -1.550 1.00 41.24 H new ATOM 117 N ARG A 7 8.951 5.104 -1.899 1.00 62.43 N ATOM 118 CA ARG A 7 9.134 6.325 -2.674 1.00 11.12 C ATOM 119 C ARG A 7 9.236 7.540 -1.757 1.00 11.34 C ATOM 120 O ARG A 7 10.163 8.341 -1.873 1.00 24.31 O ATOM 121 CB ARG A 7 7.975 6.510 -3.656 1.00 24.23 C ATOM 122 CG ARG A 7 8.383 6.363 -5.113 1.00 12.43 C ATOM 123 CD ARG A 7 8.545 4.902 -5.502 1.00 1.33 C ATOM 124 NE ARG A 7 8.103 4.648 -6.870 1.00 64.13 N ATOM 125 CZ ARG A 7 8.744 5.095 -7.944 1.00 50.45 C ATOM 126 NH1 ARG A 7 9.849 5.816 -7.809 1.00 71.33 N ATOM 127 NH2 ARG A 7 8.280 4.822 -9.157 1.00 53.11 N ATOM 0 H ARG A 7 8.180 4.516 -2.214 1.00 62.43 H new ATOM 0 HA ARG A 7 10.065 6.234 -3.234 1.00 11.12 H new ATOM 0 HB2 ARG A 7 7.198 5.780 -3.430 1.00 24.23 H new ATOM 0 HB3 ARG A 7 7.538 7.497 -3.508 1.00 24.23 H new ATOM 0 HG2 ARG A 7 7.632 6.829 -5.751 1.00 12.43 H new ATOM 0 HG3 ARG A 7 9.320 6.892 -5.285 1.00 12.43 H new ATOM 0 HD2 ARG A 7 9.591 4.613 -5.400 1.00 1.33 H new ATOM 0 HD3 ARG A 7 7.973 4.278 -4.815 1.00 1.33 H new ATOM 0 HE ARG A 7 7.256 4.097 -7.009 1.00 64.13 H new ATOM 0 HH11 ARG A 7 10.209 6.029 -6.879 1.00 71.33 H new ATOM 0 HH12 ARG A 7 10.339 6.158 -8.636 1.00 71.33 H new ATOM 0 HH21 ARG A 7 7.430 4.268 -9.265 1.00 53.11 H new ATOM 0 HH22 ARG A 7 8.773 5.166 -9.981 1.00 53.11 H new ATOM 141 N GLN A 8 8.276 7.670 -0.846 1.00 42.44 N ATOM 142 CA GLN A 8 8.258 8.789 0.089 1.00 21.54 C ATOM 143 C GLN A 8 9.593 8.911 0.817 1.00 33.12 C ATOM 144 O GLN A 8 9.982 9.998 1.244 1.00 55.32 O ATOM 145 CB GLN A 8 7.125 8.615 1.102 1.00 22.24 C ATOM 146 CG GLN A 8 7.422 7.579 2.175 1.00 13.31 C ATOM 147 CD GLN A 8 6.294 7.440 3.179 1.00 25.12 C ATOM 148 OE1 GLN A 8 5.402 6.607 3.017 1.00 63.05 O ATOM 149 NE2 GLN A 8 6.329 8.257 4.226 1.00 70.35 N ATOM 0 H GLN A 8 7.502 7.015 -0.736 1.00 42.44 H new ATOM 0 HA GLN A 8 8.090 9.704 -0.480 1.00 21.54 H new ATOM 0 HB2 GLN A 8 6.926 9.574 1.580 1.00 22.24 H new ATOM 0 HB3 GLN A 8 6.216 8.328 0.573 1.00 22.24 H new ATOM 0 HG2 GLN A 8 7.604 6.614 1.702 1.00 13.31 H new ATOM 0 HG3 GLN A 8 8.337 7.855 2.698 1.00 13.31 H new ATOM 0 HE21 GLN A 8 7.087 8.933 4.321 1.00 70.35 H new ATOM 0 HE22 GLN A 8 5.598 8.209 4.935 1.00 70.35 H new ATOM 158 N VAL A 9 10.291 7.788 0.956 1.00 15.13 N ATOM 159 CA VAL A 9 11.582 7.770 1.632 1.00 23.41 C ATOM 160 C VAL A 9 12.703 8.191 0.688 1.00 54.40 C ATOM 161 O VAL A 9 13.688 8.798 1.109 1.00 15.45 O ATOM 162 CB VAL A 9 11.900 6.372 2.197 1.00 44.43 C ATOM 163 CG1 VAL A 9 13.281 5.917 1.749 1.00 70.01 C ATOM 164 CG2 VAL A 9 11.797 6.375 3.714 1.00 1.24 C ATOM 0 H VAL A 9 9.984 6.879 0.609 1.00 15.13 H new ATOM 0 HA VAL A 9 11.518 8.481 2.455 1.00 23.41 H new ATOM 0 HB VAL A 9 11.167 5.666 1.807 1.00 44.43 H new ATOM 0 HG11 VAL A 9 13.488 4.928 2.157 1.00 70.01 H new ATOM 0 HG12 VAL A 9 13.315 5.874 0.660 1.00 70.01 H new ATOM 0 HG13 VAL A 9 14.031 6.622 2.108 1.00 70.01 H new ATOM 0 HG21 VAL A 9 12.025 5.380 4.096 1.00 1.24 H new ATOM 0 HG22 VAL A 9 12.507 7.093 4.125 1.00 1.24 H new ATOM 0 HG23 VAL A 9 10.786 6.654 4.009 1.00 1.24 H new ATOM 174 N ILE A 10 12.545 7.866 -0.591 1.00 11.33 N ATOM 175 CA ILE A 10 13.543 8.213 -1.595 1.00 54.11 C ATOM 176 C ILE A 10 13.730 9.724 -1.685 1.00 23.31 C ATOM 177 O ILE A 10 14.837 10.233 -1.509 1.00 0.52 O ATOM 178 CB ILE A 10 13.155 7.672 -2.984 1.00 20.21 C ATOM 179 CG1 ILE A 10 12.816 6.182 -2.898 1.00 43.25 C ATOM 180 CG2 ILE A 10 14.282 7.908 -3.978 1.00 2.10 C ATOM 181 CD1 ILE A 10 12.526 5.550 -4.242 1.00 0.51 C ATOM 0 H ILE A 10 11.736 7.363 -0.956 1.00 11.33 H new ATOM 0 HA ILE A 10 14.479 7.751 -1.282 1.00 54.11 H new ATOM 0 HB ILE A 10 12.272 8.207 -3.333 1.00 20.21 H new ATOM 0 HG12 ILE A 10 13.647 5.655 -2.429 1.00 43.25 H new ATOM 0 HG13 ILE A 10 11.950 6.052 -2.250 1.00 43.25 H new ATOM 0 HG21 ILE A 10 13.993 7.520 -4.955 1.00 2.10 H new ATOM 0 HG22 ILE A 10 14.480 8.977 -4.056 1.00 2.10 H new ATOM 0 HG23 ILE A 10 15.182 7.396 -3.636 1.00 2.10 H new ATOM 0 HD11 ILE A 10 12.294 4.494 -4.105 1.00 0.51 H new ATOM 0 HD12 ILE A 10 11.676 6.052 -4.704 1.00 0.51 H new ATOM 0 HD13 ILE A 10 13.399 5.649 -4.887 1.00 0.51 H new ATOM 193 N ARG A 11 12.641 10.435 -1.958 1.00 62.42 N ATOM 194 CA ARG A 11 12.685 11.887 -2.071 1.00 4.54 C ATOM 195 C ARG A 11 13.647 12.318 -3.174 1.00 41.42 C ATOM 196 O ARG A 11 14.272 13.376 -3.090 1.00 61.24 O ATOM 197 CB ARG A 11 13.108 12.511 -0.739 1.00 62.30 C ATOM 198 CG ARG A 11 12.169 12.186 0.411 1.00 54.22 C ATOM 199 CD ARG A 11 10.730 12.542 0.072 1.00 75.44 C ATOM 200 NE ARG A 11 10.590 13.940 -0.324 1.00 51.41 N ATOM 201 CZ ARG A 11 9.439 14.603 -0.290 1.00 32.53 C ATOM 202 NH1 ARG A 11 8.333 13.996 0.121 1.00 44.14 N ATOM 203 NH2 ARG A 11 9.392 15.874 -0.666 1.00 0.23 N ATOM 0 H ARG A 11 11.717 10.028 -2.105 1.00 62.42 H new ATOM 0 HA ARG A 11 11.685 12.236 -2.328 1.00 4.54 H new ATOM 0 HB2 ARG A 11 14.110 12.165 -0.487 1.00 62.30 H new ATOM 0 HB3 ARG A 11 13.165 13.593 -0.856 1.00 62.30 H new ATOM 0 HG2 ARG A 11 12.236 11.124 0.648 1.00 54.22 H new ATOM 0 HG3 ARG A 11 12.480 12.732 1.302 1.00 54.22 H new ATOM 0 HD2 ARG A 11 10.379 11.900 -0.736 1.00 75.44 H new ATOM 0 HD3 ARG A 11 10.095 12.345 0.936 1.00 75.44 H new ATOM 0 HE ARG A 11 11.422 14.435 -0.645 1.00 51.41 H new ATOM 0 HH11 ARG A 11 8.365 13.019 0.412 1.00 44.14 H new ATOM 0 HH12 ARG A 11 7.450 14.507 0.146 1.00 44.14 H new ATOM 0 HH21 ARG A 11 10.240 16.344 -0.982 1.00 0.23 H new ATOM 0 HH22 ARG A 11 8.508 16.381 -0.639 1.00 0.23 H new ATOM 217 N LYS A 12 13.761 11.492 -4.208 1.00 62.13 N ATOM 218 CA LYS A 12 14.646 11.786 -5.330 1.00 15.24 C ATOM 219 C LYS A 12 14.390 13.189 -5.870 1.00 51.35 C ATOM 220 O LYS A 12 15.226 14.082 -5.728 1.00 30.11 O ATOM 221 CB LYS A 12 14.451 10.755 -6.444 1.00 14.32 C ATOM 222 CG LYS A 12 13.064 10.784 -7.063 1.00 41.23 C ATOM 223 CD LYS A 12 12.109 9.852 -6.337 1.00 22.12 C ATOM 224 CE LYS A 12 11.041 9.307 -7.273 1.00 44.43 C ATOM 225 NZ LYS A 12 9.786 8.970 -6.547 1.00 22.24 N ATOM 0 H LYS A 12 13.251 10.613 -4.293 1.00 62.13 H new ATOM 0 HA LYS A 12 15.675 11.735 -4.973 1.00 15.24 H new ATOM 0 HB2 LYS A 12 15.192 10.931 -7.224 1.00 14.32 H new ATOM 0 HB3 LYS A 12 14.640 9.759 -6.043 1.00 14.32 H new ATOM 0 HG2 LYS A 12 12.673 11.801 -7.034 1.00 41.23 H new ATOM 0 HG3 LYS A 12 13.127 10.496 -8.112 1.00 41.23 H new ATOM 0 HD2 LYS A 12 12.668 9.024 -5.901 1.00 22.12 H new ATOM 0 HD3 LYS A 12 11.634 10.385 -5.513 1.00 22.12 H new ATOM 0 HE2 LYS A 12 10.826 10.044 -8.047 1.00 44.43 H new ATOM 0 HE3 LYS A 12 11.419 8.417 -7.776 1.00 44.43 H new ATOM 0 HZ1 LYS A 12 9.357 8.122 -6.970 1.00 22.24 H new ATOM 0 HZ2 LYS A 12 10.002 8.786 -5.547 1.00 22.24 H new ATOM 0 HZ3 LYS A 12 9.120 9.766 -6.616 1.00 22.24 H new