USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 1 ALA N :NH3+ -163:sc= -3.67! (180deg=-4.54!) USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= -6.72! USER MOD Single : A 4 LYS NZ :NH3+ -101:sc= 1.09 (180deg=-2.27) USER MOD Single : A 8 LYS NZ :NH3+ 155:sc= -0.0386 (180deg=-0.358) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.772 3.199 4.437 1.00 0.00 N ATOM 2 CA ALA A 1 -1.100 2.104 3.470 1.00 0.00 C ATOM 3 C ALA A 1 -2.273 2.484 2.555 1.00 0.00 C ATOM 4 O ALA A 1 -3.351 1.927 2.677 1.00 0.00 O ATOM 5 CB ALA A 1 -1.492 0.918 4.352 1.00 0.00 C ATOM 0 H1 ALA A 1 0.177 3.041 4.832 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.794 4.115 3.945 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.471 3.203 5.207 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.258 1.890 2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.750 0.066 3.723 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.655 0.652 4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.351 1.189 4.965 1.00 0.00 H new ATOM 13 N LEU A 2 -2.096 3.400 1.614 1.00 0.00 N ATOM 14 CA LEU A 2 -3.250 3.733 0.717 1.00 0.00 C ATOM 15 C LEU A 2 -2.867 4.283 -0.636 1.00 0.00 C ATOM 16 O LEU A 2 -3.738 4.605 -1.420 1.00 0.00 O ATOM 17 CB LEU A 2 -4.156 4.740 1.437 1.00 0.00 C ATOM 18 CG LEU A 2 -3.472 5.511 2.590 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.459 4.666 3.861 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.042 5.914 2.207 1.00 0.00 C ATOM 0 H LEU A 2 -1.231 3.911 1.438 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.760 2.791 0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.529 5.459 0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.022 4.210 1.835 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.045 6.419 2.777 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.974 5.223 4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.483 4.429 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.911 3.742 3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.582 6.455 3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.458 5.020 1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.068 6.554 1.325 1.00 0.00 H new ATOM 32 N TRP A 3 -1.615 4.352 -0.935 1.00 0.00 N ATOM 33 CA TRP A 3 -1.175 4.853 -2.268 1.00 0.00 C ATOM 34 C TRP A 3 0.340 5.038 -2.275 1.00 0.00 C ATOM 35 O TRP A 3 0.975 4.974 -3.310 1.00 0.00 O ATOM 36 CB TRP A 3 -1.889 6.183 -2.460 1.00 0.00 C ATOM 37 CG TRP A 3 -1.411 7.142 -1.418 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.170 7.675 -1.356 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.137 7.665 -0.278 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.077 8.459 -0.228 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.270 8.501 0.459 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.455 7.503 0.179 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.685 9.131 1.625 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.880 8.145 1.352 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.997 8.963 2.070 1.00 0.00 C ATOM 0 H TRP A 3 -0.857 4.080 -0.308 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.416 4.158 -3.073 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.689 6.578 -3.456 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.968 6.047 -2.381 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.620 7.512 -2.074 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.770 8.948 0.063 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.144 6.882 -0.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.996 9.747 2.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.892 8.008 1.703 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.332 9.463 2.967 1.00 0.00 H new ATOM 56 N LYS A 4 0.917 5.234 -1.113 1.00 0.00 N ATOM 57 CA LYS A 4 2.403 5.363 -1.005 1.00 0.00 C ATOM 58 C LYS A 4 2.933 4.102 -0.286 1.00 0.00 C ATOM 59 O LYS A 4 4.123 3.903 -0.130 1.00 0.00 O ATOM 60 CB LYS A 4 2.637 6.658 -0.201 1.00 0.00 C ATOM 61 CG LYS A 4 3.257 6.377 1.178 1.00 0.00 C ATOM 62 CD LYS A 4 2.600 7.282 2.223 1.00 0.00 C ATOM 63 CE LYS A 4 1.135 6.874 2.414 1.00 0.00 C ATOM 64 NZ LYS A 4 0.533 7.972 3.220 1.00 0.00 N ATOM 0 H LYS A 4 0.416 5.311 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 4 2.924 5.428 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.293 7.321 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.689 7.181 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.115 5.330 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.332 6.556 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.134 7.207 3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.659 8.323 1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.628 6.764 1.456 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.055 5.917 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.463 7.675 4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.132 8.820 3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.417 8.189 2.856 1.00 0.00 H new ATOM 78 N THR A 5 2.018 3.269 0.156 1.00 0.00 N ATOM 79 CA THR A 5 2.350 2.012 0.890 1.00 0.00 C ATOM 80 C THR A 5 1.311 0.948 0.537 1.00 0.00 C ATOM 81 O THR A 5 1.636 -0.198 0.354 1.00 0.00 O ATOM 82 CB THR A 5 2.240 2.412 2.361 1.00 0.00 C ATOM 83 OG1 THR A 5 1.770 1.317 3.119 1.00 0.00 O ATOM 84 CG2 THR A 5 1.258 3.576 2.507 1.00 0.00 C ATOM 0 H THR A 5 1.017 3.420 0.030 1.00 0.00 H new ATOM 0 HA THR A 5 3.331 1.602 0.649 1.00 0.00 H new ATOM 0 HB THR A 5 3.224 2.713 2.721 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.702 1.577 4.062 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.182 3.858 3.557 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.614 4.427 1.927 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.277 3.273 2.141 1.00 0.00 H new ATOM 92 N LEU A 6 0.063 1.349 0.407 1.00 0.00 N ATOM 93 CA LEU A 6 -1.028 0.406 0.018 1.00 0.00 C ATOM 94 C LEU A 6 -0.688 -0.269 -1.298 1.00 0.00 C ATOM 95 O LEU A 6 -1.292 -1.227 -1.656 1.00 0.00 O ATOM 96 CB LEU A 6 -2.234 1.317 -0.155 1.00 0.00 C ATOM 97 CG LEU A 6 -3.185 0.854 -1.270 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.605 0.866 -0.725 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.102 1.824 -2.456 1.00 0.00 C ATOM 0 H LEU A 6 -0.245 2.310 0.558 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.192 -0.388 0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.783 1.366 0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.890 2.327 -0.376 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.908 -0.147 -1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.296 0.540 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.673 0.190 0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.865 1.876 -0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.777 1.493 -3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.388 2.824 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.081 1.845 -2.838 1.00 0.00 H new ATOM 111 N LEU A 7 0.290 0.234 -1.987 1.00 0.00 N ATOM 112 CA LEU A 7 0.731 -0.362 -3.283 1.00 0.00 C ATOM 113 C LEU A 7 1.690 -1.475 -2.918 1.00 0.00 C ATOM 114 O LEU A 7 1.699 -2.541 -3.501 1.00 0.00 O ATOM 115 CB LEU A 7 1.465 0.738 -4.085 1.00 0.00 C ATOM 116 CG LEU A 7 0.962 2.149 -3.726 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.557 2.134 -3.489 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.669 2.631 -2.454 1.00 0.00 C ATOM 0 H LEU A 7 0.821 1.057 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.095 -0.743 -3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.536 0.675 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.324 0.564 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 7 1.183 2.823 -4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.896 3.139 -3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.063 1.797 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.791 1.455 -2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.315 3.629 -2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.450 1.947 -1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.745 2.660 -2.625 1.00 0.00 H new ATOM 130 N LYS A 8 2.455 -1.233 -1.891 1.00 0.00 N ATOM 131 CA LYS A 8 3.365 -2.263 -1.382 1.00 0.00 C ATOM 132 C LYS A 8 2.510 -3.227 -0.579 1.00 0.00 C ATOM 133 O LYS A 8 2.761 -4.404 -0.512 1.00 0.00 O ATOM 134 CB LYS A 8 4.358 -1.509 -0.496 1.00 0.00 C ATOM 135 CG LYS A 8 5.550 -1.078 -1.341 1.00 0.00 C ATOM 136 CD LYS A 8 5.050 -0.231 -2.516 1.00 0.00 C ATOM 137 CE LYS A 8 4.544 1.117 -1.996 1.00 0.00 C ATOM 138 NZ LYS A 8 5.768 1.875 -1.618 1.00 0.00 N ATOM 0 H LYS A 8 2.480 -0.348 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 8 3.902 -2.826 -2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.878 -0.638 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.689 -2.146 0.325 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.252 -0.505 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.086 -1.953 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.855 -0.076 -3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.250 -0.754 -3.040 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.974 1.645 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.882 0.985 -1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.572 2.895 -1.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.051 1.618 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.538 1.642 -2.277 1.00 0.00 H new ATOM 152 N LYS A 9 1.460 -2.705 -0.013 1.00 0.00 N ATOM 153 CA LYS A 9 0.496 -3.521 0.739 1.00 0.00 C ATOM 154 C LYS A 9 -0.520 -4.058 -0.208 1.00 0.00 C ATOM 155 O LYS A 9 -1.205 -4.986 0.098 1.00 0.00 O ATOM 156 CB LYS A 9 -0.181 -2.546 1.679 1.00 0.00 C ATOM 157 CG LYS A 9 0.403 -2.733 3.065 1.00 0.00 C ATOM 158 CD LYS A 9 1.900 -2.453 2.994 1.00 0.00 C ATOM 159 CE LYS A 9 2.181 -1.118 3.659 1.00 0.00 C ATOM 160 NZ LYS A 9 2.901 -1.439 4.922 1.00 0.00 N ATOM 0 H LYS A 9 1.231 -1.712 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 9 0.966 -4.354 1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.028 -1.522 1.338 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.257 -2.719 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.077 -2.058 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.223 -3.748 3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.456 -3.247 3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.231 -2.434 1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.786 -0.480 3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.255 -0.580 3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.124 -0.558 5.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.300 -2.040 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.783 -1.943 4.700 1.00 0.00 H new ATOM 174 N VAL A 10 -0.626 -3.442 -1.341 1.00 0.00 N ATOM 175 CA VAL A 10 -1.609 -3.852 -2.345 1.00 0.00 C ATOM 176 C VAL A 10 -1.520 -5.358 -2.563 1.00 0.00 C ATOM 177 O VAL A 10 -2.525 -6.037 -2.623 1.00 0.00 O ATOM 178 CB VAL A 10 -1.209 -3.063 -3.569 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.030 -3.999 -4.750 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.310 -2.037 -3.842 1.00 0.00 C ATOM 0 H VAL A 10 -0.049 -2.646 -1.614 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.645 -3.659 -2.066 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.260 -2.550 -3.409 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.742 -3.424 -5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.252 -4.728 -4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.968 -4.519 -4.948 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.050 -1.450 -4.723 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.254 -2.554 -4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.412 -1.375 -2.982 1.00 0.00 H new ATOM 190 N LEU A 11 -0.311 -5.882 -2.641 1.00 0.00 N ATOM 191 CA LEU A 11 -0.147 -7.373 -2.785 1.00 0.00 C ATOM 192 C LEU A 11 -1.068 -8.023 -1.739 1.00 0.00 C ATOM 193 O LEU A 11 -1.694 -9.037 -1.989 1.00 0.00 O ATOM 194 CB LEU A 11 1.327 -7.734 -2.502 1.00 0.00 C ATOM 195 CG LEU A 11 2.063 -6.610 -1.774 1.00 0.00 C ATOM 196 CD1 LEU A 11 3.131 -7.208 -0.860 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.720 -5.685 -2.812 1.00 0.00 C ATOM 0 H LEU A 11 0.558 -5.349 -2.612 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.405 -7.720 -3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.369 -8.643 -1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.834 -7.950 -3.442 1.00 0.00 H new ATOM 0 HG LEU A 11 1.359 -6.037 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.656 -6.406 -0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.659 -7.865 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.842 -7.780 -1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.247 -4.880 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.427 -6.257 -3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.952 -5.261 -3.460 1.00 0.00 H new ATOM 209 N LYS A 12 -1.171 -7.372 -0.590 1.00 0.00 N ATOM 210 CA LYS A 12 -2.070 -7.829 0.510 1.00 0.00 C ATOM 211 C LYS A 12 -3.091 -6.716 0.869 1.00 0.00 C ATOM 212 O LYS A 12 -3.559 -6.554 1.980 1.00 0.00 O ATOM 213 CB LYS A 12 -1.173 -8.010 1.707 1.00 0.00 C ATOM 214 CG LYS A 12 0.044 -8.856 1.330 1.00 0.00 C ATOM 215 CD LYS A 12 1.010 -8.899 2.509 1.00 0.00 C ATOM 216 CE LYS A 12 1.703 -7.538 2.659 1.00 0.00 C ATOM 217 NZ LYS A 12 1.949 -7.379 4.122 1.00 0.00 N ATOM 0 H LYS A 12 -0.650 -6.522 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.610 -8.731 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.849 -7.038 2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.724 -8.492 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.269 -9.866 1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.538 -8.434 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.472 -9.147 3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.753 -9.681 2.355 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.637 -7.509 2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.076 -6.733 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.421 -6.469 4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.042 -7.403 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.555 -8.154 4.458 1.00 0.00 H new ATOM 231 N ALA A 13 -3.455 -5.983 -0.125 1.00 0.00 N ATOM 232 CA ALA A 13 -4.452 -4.846 -0.149 1.00 0.00 C ATOM 233 C ALA A 13 -5.049 -4.175 0.994 1.00 0.00 C ATOM 234 O ALA A 13 -6.371 -3.867 0.949 1.00 0.00 O ATOM 235 CB ALA A 13 -5.595 -5.439 -0.863 1.00 0.00 C ATOM 0 H ALA A 13 -3.055 -6.137 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.831 -4.031 -0.522 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.394 -4.702 -0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.281 -5.747 -1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.957 -6.307 -0.312 1.00 0.00 H new HETATM 241 N NH2 A 14 -4.070 -3.299 1.249 1.00 0.00 N TER 244 NH2 A 14