USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N PRO A 2 -7.959 -0.797 -2.084 1.00 0.00 N ATOM 32 CA PRO A 2 -7.352 0.054 -3.156 1.00 0.00 C ATOM 33 C PRO A 2 -6.040 0.822 -2.760 1.00 0.00 C ATOM 34 O PRO A 2 -5.137 0.987 -3.583 1.00 0.00 O ATOM 35 CB PRO A 2 -8.535 0.979 -3.505 1.00 0.00 C ATOM 36 CG PRO A 2 -9.286 1.163 -2.185 1.00 0.00 C ATOM 37 CD PRO A 2 -9.188 -0.205 -1.507 1.00 0.00 C ATOM 0 HA PRO A 2 -6.971 -0.533 -3.992 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.188 1.934 -3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.175 0.533 -4.266 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.833 1.944 -1.574 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.324 1.451 -2.353 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.116 -0.110 -0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.064 -0.819 -1.716 1.00 0.00 H new ATOM 45 N LEU A 3 -5.927 1.236 -1.486 1.00 0.00 N ATOM 46 CA LEU A 3 -4.701 1.851 -0.908 1.00 0.00 C ATOM 47 C LEU A 3 -3.672 0.809 -0.332 1.00 0.00 C ATOM 48 O LEU A 3 -2.991 1.072 0.666 1.00 0.00 O ATOM 49 CB LEU A 3 -5.152 2.899 0.157 1.00 0.00 C ATOM 50 CG LEU A 3 -6.186 3.978 -0.294 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.588 3.697 0.287 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.740 5.407 0.057 1.00 0.00 C ATOM 0 H LEU A 3 -6.690 1.156 -0.813 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.145 2.340 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.576 2.359 1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.263 3.415 0.520 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.240 3.910 -1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.282 4.468 -0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.935 2.722 -0.056 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.538 3.702 1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.496 6.117 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.615 5.494 1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.793 5.624 -0.437 1.00 0.00 H new ATOM 64 N ASP A 4 -3.472 -0.328 -1.027 1.00 0.00 N ATOM 65 CA ASP A 4 -2.313 -1.243 -0.794 1.00 0.00 C ATOM 66 C ASP A 4 -0.913 -0.688 -1.274 1.00 0.00 C ATOM 67 O ASP A 4 0.129 -1.247 -0.932 1.00 0.00 O ATOM 68 CB ASP A 4 -2.695 -2.603 -1.446 1.00 0.00 C ATOM 69 CG ASP A 4 -2.118 -3.822 -0.726 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.154 -4.429 -1.236 1.00 0.00 O ATOM 71 OD2 ASP A 4 -2.636 -4.180 0.358 1.00 0.00 O ATOM 0 H ASP A 4 -4.100 -0.646 -1.765 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.148 -1.352 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.781 -2.690 -1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.350 -2.608 -2.480 1.00 0.00 H new ATOM 76 N THR A 5 -0.895 0.426 -2.034 1.00 0.00 N ATOM 77 CA THR A 5 0.338 1.077 -2.581 1.00 0.00 C ATOM 78 C THR A 5 0.602 2.550 -2.066 1.00 0.00 C ATOM 79 O THR A 5 1.462 3.256 -2.597 1.00 0.00 O ATOM 80 CB THR A 5 0.380 0.939 -4.149 1.00 0.00 C ATOM 81 OG1 THR A 5 -0.263 2.041 -4.784 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.234 -0.329 -4.784 1.00 0.00 C ATOM 0 H THR A 5 -1.749 0.917 -2.297 1.00 0.00 H new ATOM 0 HA THR A 5 1.185 0.528 -2.170 1.00 0.00 H new ATOM 0 HB THR A 5 1.455 0.889 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.220 1.929 -5.757 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.130 -0.280 -5.868 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.285 -1.211 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.291 -0.391 -4.524 1.00 0.00 H new ATOM 90 N VAL A 6 -0.125 2.990 -1.025 1.00 0.00 N ATOM 91 CA VAL A 6 -0.006 4.327 -0.359 1.00 0.00 C ATOM 92 C VAL A 6 0.725 4.178 1.016 1.00 0.00 C ATOM 93 O VAL A 6 1.746 4.826 1.258 1.00 0.00 O ATOM 94 CB VAL A 6 -1.456 4.962 -0.310 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.820 5.823 0.926 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.782 5.773 -1.591 1.00 0.00 C ATOM 0 H VAL A 6 -0.846 2.410 -0.596 1.00 0.00 H new ATOM 0 HA VAL A 6 0.622 5.025 -0.913 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.076 4.069 -0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.841 6.192 0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.742 5.216 1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.134 6.667 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.786 6.190 -1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.061 6.583 -1.702 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.728 5.117 -2.460 1.00 0.00 H new ATOM 106 N GLN A 7 0.190 3.330 1.910 1.00 0.00 N ATOM 107 CA GLN A 7 0.838 2.972 3.201 1.00 0.00 C ATOM 108 C GLN A 7 2.108 2.069 3.101 1.00 0.00 C ATOM 109 O GLN A 7 3.018 2.191 3.924 1.00 0.00 O ATOM 110 CB GLN A 7 -0.284 2.347 4.093 1.00 0.00 C ATOM 111 CG GLN A 7 -0.793 3.301 5.202 1.00 0.00 C ATOM 112 CD GLN A 7 0.076 3.345 6.470 1.00 0.00 C ATOM 113 OE1 GLN A 7 0.953 2.526 6.723 1.00 0.00 O ATOM 114 NE2 GLN A 7 -0.164 4.296 7.336 1.00 0.00 N ATOM 0 H GLN A 7 -0.707 2.867 1.765 1.00 0.00 H new ATOM 0 HA GLN A 7 1.255 3.877 3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.123 2.059 3.459 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.095 1.435 4.555 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.861 4.308 4.791 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.803 3.002 5.482 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.889 4.988 7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.374 4.346 8.201 1.00 0.00 H new ATOM 123 N ARG A 8 2.154 1.153 2.122 1.00 0.00 N ATOM 124 CA ARG A 8 3.256 0.177 1.961 1.00 0.00 C ATOM 125 C ARG A 8 3.276 -0.345 0.483 1.00 0.00 C ATOM 126 O ARG A 8 2.779 -1.449 0.240 1.00 0.00 O ATOM 127 CB ARG A 8 3.146 -0.930 3.050 1.00 0.00 C ATOM 128 CG ARG A 8 1.832 -1.769 3.075 1.00 0.00 C ATOM 129 CD ARG A 8 2.114 -3.252 2.829 1.00 0.00 C ATOM 130 NE ARG A 8 0.883 -4.058 3.037 1.00 0.00 N ATOM 131 CZ ARG A 8 0.868 -5.337 3.407 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.282 -5.912 3.589 1.00 0.00 N ATOM 133 NH2 ARG A 8 1.955 -6.046 3.595 1.00 0.00 N ATOM 0 H ARG A 8 1.426 1.063 1.413 1.00 0.00 H new ATOM 0 HA ARG A 8 4.228 0.643 2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.984 -1.616 2.922 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.266 -0.459 4.026 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.338 -1.646 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.146 -1.396 2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.482 -3.395 1.813 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.899 -3.596 3.503 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.015 -3.598 2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.144 -5.385 3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.324 -6.891 3.873 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.872 -5.620 3.458 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.884 -7.023 3.879 1.00 0.00 H new ATOM 147 N PRO A 9 3.836 0.360 -0.544 1.00 0.00 N ATOM 148 CA PRO A 9 3.926 -0.196 -1.924 1.00 0.00 C ATOM 149 C PRO A 9 4.902 -1.400 -2.066 1.00 0.00 C ATOM 150 O PRO A 9 5.595 -1.809 -1.126 1.00 0.00 O ATOM 151 CB PRO A 9 4.331 1.071 -2.714 1.00 0.00 C ATOM 152 CG PRO A 9 5.172 1.887 -1.733 1.00 0.00 C ATOM 153 CD PRO A 9 4.459 1.692 -0.395 1.00 0.00 C ATOM 0 HA PRO A 9 3.007 -0.660 -2.283 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.901 0.815 -3.607 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.455 1.629 -3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.201 1.530 -1.694 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.210 2.939 -2.017 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.156 1.720 0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.715 2.468 -0.217 1.00 0.00 H new ATOM 161 N LYS A 10 5.020 -1.919 -3.296 1.00 0.00 N ATOM 162 CA LYS A 10 6.104 -2.886 -3.638 1.00 0.00 C ATOM 163 C LYS A 10 7.553 -2.270 -3.804 1.00 0.00 C ATOM 164 O LYS A 10 8.357 -2.735 -4.616 1.00 0.00 O ATOM 165 CB LYS A 10 5.605 -3.727 -4.854 1.00 0.00 C ATOM 166 CG LYS A 10 5.379 -5.228 -4.534 1.00 0.00 C ATOM 167 CD LYS A 10 5.552 -6.140 -5.771 1.00 0.00 C ATOM 168 CE LYS A 10 4.277 -6.898 -6.195 1.00 0.00 C ATOM 169 NZ LYS A 10 4.225 -7.005 -7.678 1.00 0.00 N ATOM 0 H LYS A 10 4.394 -1.697 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 10 6.275 -3.538 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.671 -3.300 -5.219 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.331 -3.644 -5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.080 -5.539 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.376 -5.361 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.893 -5.532 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.338 -6.866 -5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.269 -7.892 -5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.393 -6.376 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.364 -7.516 -7.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.213 -6.052 -8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.061 -7.521 -8.018 1.00 0.00 H new ATOM 183 N GLY A 11 7.899 -1.278 -2.966 1.00 0.00 N ATOM 184 CA GLY A 11 9.294 -0.797 -2.758 1.00 0.00 C ATOM 185 C GLY A 11 9.776 -0.681 -1.284 1.00 0.00 C ATOM 186 O GLY A 11 10.730 0.052 -1.026 1.00 0.00 O ATOM 0 H GLY A 11 7.215 -0.774 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.969 -1.471 -3.286 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.390 0.182 -3.226 1.00 0.00 H new ATOM 190 N TYR A 12 9.142 -1.396 -0.338 1.00 0.00 N ATOM 191 CA TYR A 12 9.497 -1.388 1.108 1.00 0.00 C ATOM 192 C TYR A 12 9.701 -2.857 1.596 1.00 0.00 C ATOM 193 O TYR A 12 10.822 -3.317 1.790 1.00 0.00 O ATOM 194 CB TYR A 12 8.419 -0.573 1.902 1.00 0.00 C ATOM 195 CG TYR A 12 8.882 0.811 2.382 1.00 0.00 C ATOM 196 CD1 TYR A 12 8.902 1.903 1.513 1.00 0.00 C ATOM 197 CD2 TYR A 12 9.296 0.978 3.711 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.345 3.149 1.959 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.728 2.226 4.155 1.00 0.00 C ATOM 200 CZ TYR A 12 9.763 3.303 3.282 1.00 0.00 C ATOM 201 OH TYR A 12 10.247 4.507 3.721 1.00 0.00 O ATOM 0 H TYR A 12 8.355 -2.008 -0.551 1.00 0.00 H new ATOM 0 HA TYR A 12 10.444 -0.880 1.289 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.540 -0.447 1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.108 -1.157 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 12 8.573 1.783 0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 12 9.280 0.139 4.391 1.00 0.00 H new ATOM 0 HE1 TYR A 12 9.364 3.991 1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 12 10.036 2.355 5.182 1.00 0.00 H new ATOM 0 HH TYR A 12 10.491 4.436 4.668 1.00 0.00 H new