USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TRP N :NH3+ -172:sc= -3.85! (180deg=-4.3!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 71:sc= 0.0483 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.213 0.013 0.054 1.00 32.30 N ATOM 2 CA TRP A 1 1.947 0.019 -1.206 1.00 71.34 C ATOM 3 C TRP A 1 3.155 -0.909 -1.137 1.00 40.21 C ATOM 4 O TRP A 1 3.107 -1.961 -0.500 1.00 21.13 O ATOM 5 CB TRP A 1 2.398 1.439 -1.551 1.00 12.12 C ATOM 6 CG TRP A 1 3.391 1.999 -0.578 1.00 13.51 C ATOM 7 CD1 TRP A 1 4.723 2.207 -0.795 1.00 10.14 C ATOM 8 CD2 TRP A 1 3.130 2.422 0.765 1.00 30.31 C ATOM 9 NE1 TRP A 1 5.306 2.733 0.333 1.00 43.11 N ATOM 10 CE2 TRP A 1 4.350 2.875 1.303 1.00 2.15 C ATOM 11 CE3 TRP A 1 1.985 2.463 1.564 1.00 35.14 C ATOM 12 CZ2 TRP A 1 4.455 3.361 2.604 1.00 54.31 C ATOM 13 CZ3 TRP A 1 2.090 2.945 2.855 1.00 51.50 C ATOM 14 CH2 TRP A 1 3.317 3.390 3.364 1.00 2.23 C ATOM 0 H1 TRP A 1 0.325 0.542 -0.059 1.00 32.30 H new ATOM 0 H2 TRP A 1 0.999 -0.968 0.327 1.00 32.30 H new ATOM 0 H3 TRP A 1 1.791 0.460 0.794 1.00 32.30 H new ATOM 0 HA TRP A 1 1.279 -0.342 -1.988 1.00 71.34 H new ATOM 0 HB2 TRP A 1 2.837 1.441 -2.549 1.00 12.12 H new ATOM 0 HB3 TRP A 1 1.526 2.092 -1.585 1.00 12.12 H new ATOM 0 HD1 TRP A 1 5.242 1.990 -1.717 1.00 10.14 H new ATOM 0 HE1 TRP A 1 6.291 2.978 0.432 1.00 43.11 H new ATOM 0 HE3 TRP A 1 1.034 2.124 1.180 1.00 35.14 H new ATOM 0 HZ2 TRP A 1 5.400 3.703 2.999 1.00 54.31 H new ATOM 0 HZ3 TRP A 1 1.211 2.979 3.482 1.00 51.50 H new ATOM 0 HH2 TRP A 1 3.366 3.763 4.376 1.00 2.23 H new ATOM 25 N LYS A 2 4.238 -0.512 -1.796 1.00 64.44 N ATOM 26 CA LYS A 2 5.461 -1.307 -1.809 1.00 33.23 C ATOM 27 C LYS A 2 5.914 -1.630 -0.389 1.00 31.35 C ATOM 28 O LYS A 2 6.444 -2.711 -0.126 1.00 5.51 O ATOM 29 CB LYS A 2 6.571 -0.561 -2.552 1.00 70.55 C ATOM 30 CG LYS A 2 7.793 -0.279 -1.696 1.00 63.22 C ATOM 31 CD LYS A 2 7.690 1.069 -1.003 1.00 54.14 C ATOM 32 CE LYS A 2 9.019 1.485 -0.392 1.00 53.52 C ATOM 33 NZ LYS A 2 9.935 2.076 -1.407 1.00 11.23 N ATOM 0 H LYS A 2 4.294 0.356 -2.329 1.00 64.44 H new ATOM 0 HA LYS A 2 5.251 -2.243 -2.327 1.00 33.23 H new ATOM 0 HB2 LYS A 2 6.873 -1.147 -3.420 1.00 70.55 H new ATOM 0 HB3 LYS A 2 6.175 0.383 -2.927 1.00 70.55 H new ATOM 0 HG2 LYS A 2 7.904 -1.065 -0.949 1.00 63.22 H new ATOM 0 HG3 LYS A 2 8.687 -0.302 -2.319 1.00 63.22 H new ATOM 0 HD2 LYS A 2 7.366 1.824 -1.720 1.00 54.14 H new ATOM 0 HD3 LYS A 2 6.929 1.021 -0.224 1.00 54.14 H new ATOM 0 HE2 LYS A 2 8.842 2.209 0.403 1.00 53.52 H new ATOM 0 HE3 LYS A 2 9.495 0.618 0.066 1.00 53.52 H new ATOM 0 HZ1 LYS A 2 10.830 2.347 -0.951 1.00 11.23 H new ATOM 0 HZ2 LYS A 2 10.124 1.377 -2.153 1.00 11.23 H new ATOM 0 HZ3 LYS A 2 9.492 2.918 -1.826 1.00 11.23 H new ATOM 47 N LEU A 3 5.701 -0.689 0.524 1.00 15.02 N ATOM 48 CA LEU A 3 6.086 -0.874 1.919 1.00 72.31 C ATOM 49 C LEU A 3 5.142 -1.847 2.620 1.00 45.32 C ATOM 50 O LEU A 3 5.466 -2.389 3.677 1.00 0.15 O ATOM 51 CB LEU A 3 6.088 0.469 2.651 1.00 71.02 C ATOM 52 CG LEU A 3 6.488 0.429 4.126 1.00 32.11 C ATOM 53 CD1 LEU A 3 5.293 0.064 4.993 1.00 1.03 C ATOM 54 CD2 LEU A 3 7.627 -0.556 4.343 1.00 4.11 C ATOM 0 H LEU A 3 5.264 0.210 0.323 1.00 15.02 H new ATOM 0 HA LEU A 3 7.092 -1.293 1.940 1.00 72.31 H new ATOM 0 HB2 LEU A 3 6.767 1.143 2.129 1.00 71.02 H new ATOM 0 HB3 LEU A 3 5.090 0.902 2.577 1.00 71.02 H new ATOM 0 HG LEU A 3 6.832 1.422 4.417 1.00 32.11 H new ATOM 0 HD11 LEU A 3 5.597 0.040 6.040 1.00 1.03 H new ATOM 0 HD12 LEU A 3 4.507 0.807 4.860 1.00 1.03 H new ATOM 0 HD13 LEU A 3 4.918 -0.917 4.702 1.00 1.03 H new ATOM 0 HD21 LEU A 3 7.899 -0.571 5.399 1.00 4.11 H new ATOM 0 HD22 LEU A 3 7.310 -1.552 4.035 1.00 4.11 H new ATOM 0 HD23 LEU A 3 8.490 -0.251 3.751 1.00 4.11 H new ATOM 66 N LEU A 4 3.976 -2.065 2.023 1.00 12.21 N ATOM 67 CA LEU A 4 2.985 -2.974 2.589 1.00 64.33 C ATOM 68 C LEU A 4 3.109 -4.365 1.973 1.00 14.43 C ATOM 69 O LEU A 4 2.896 -5.373 2.646 1.00 30.21 O ATOM 70 CB LEU A 4 1.575 -2.428 2.363 1.00 14.45 C ATOM 71 CG LEU A 4 1.054 -1.457 3.424 1.00 51.43 C ATOM 72 CD1 LEU A 4 1.103 -2.095 4.803 1.00 64.41 C ATOM 73 CD2 LEU A 4 1.857 -0.164 3.403 1.00 32.14 C ATOM 0 H LEU A 4 3.693 -1.625 1.147 1.00 12.21 H new ATOM 0 HA LEU A 4 3.170 -3.053 3.660 1.00 64.33 H new ATOM 0 HB2 LEU A 4 1.552 -1.925 1.396 1.00 14.45 H new ATOM 0 HB3 LEU A 4 0.886 -3.270 2.300 1.00 14.45 H new ATOM 0 HG LEU A 4 0.015 -1.220 3.194 1.00 51.43 H new ATOM 0 HD11 LEU A 4 0.728 -1.389 5.544 1.00 64.41 H new ATOM 0 HD12 LEU A 4 0.484 -2.992 4.811 1.00 64.41 H new ATOM 0 HD13 LEU A 4 2.132 -2.362 5.044 1.00 64.41 H new ATOM 0 HD21 LEU A 4 1.473 0.515 4.164 1.00 32.14 H new ATOM 0 HD22 LEU A 4 2.905 -0.383 3.608 1.00 32.14 H new ATOM 0 HD23 LEU A 4 1.769 0.303 2.422 1.00 32.14 H new ATOM 85 N SER A 5 3.455 -4.410 0.691 1.00 44.20 N ATOM 86 CA SER A 5 3.606 -5.676 -0.016 1.00 73.30 C ATOM 87 C SER A 5 4.969 -6.299 0.268 1.00 4.42 C ATOM 88 O SER A 5 5.103 -7.520 0.352 1.00 12.45 O ATOM 89 CB SER A 5 3.431 -5.468 -1.522 1.00 24.04 C ATOM 90 OG SER A 5 2.229 -4.774 -1.804 1.00 53.05 O ATOM 0 H SER A 5 3.636 -3.584 0.120 1.00 44.20 H new ATOM 0 HA SER A 5 2.834 -6.357 0.342 1.00 73.30 H new ATOM 0 HB2 SER A 5 4.279 -4.908 -1.916 1.00 24.04 H new ATOM 0 HB3 SER A 5 3.424 -6.434 -2.027 1.00 24.04 H new ATOM 0 HG SER A 5 2.313 -3.842 -1.513 1.00 53.05 H new ATOM 96 N LYS A 6 5.981 -5.450 0.415 1.00 10.42 N ATOM 97 CA LYS A 6 7.336 -5.913 0.691 1.00 35.23 C ATOM 98 C LYS A 6 7.416 -6.573 2.064 1.00 14.02 C ATOM 99 O LYS A 6 8.066 -7.605 2.230 1.00 15.43 O ATOM 100 CB LYS A 6 8.321 -4.745 0.617 1.00 65.12 C ATOM 101 CG LYS A 6 9.649 -5.025 1.301 1.00 55.33 C ATOM 102 CD LYS A 6 9.761 -4.285 2.623 1.00 10.02 C ATOM 103 CE LYS A 6 10.346 -5.173 3.711 1.00 72.23 C ATOM 104 NZ LYS A 6 11.834 -5.205 3.660 1.00 13.14 N ATOM 0 H LYS A 6 5.888 -4.436 0.347 1.00 10.42 H new ATOM 0 HA LYS A 6 7.602 -6.653 -0.064 1.00 35.23 H new ATOM 0 HB2 LYS A 6 8.505 -4.501 -0.429 1.00 65.12 H new ATOM 0 HB3 LYS A 6 7.865 -3.866 1.073 1.00 65.12 H new ATOM 0 HG2 LYS A 6 9.752 -6.096 1.473 1.00 55.33 H new ATOM 0 HG3 LYS A 6 10.467 -4.727 0.645 1.00 55.33 H new ATOM 0 HD2 LYS A 6 10.388 -3.403 2.495 1.00 10.02 H new ATOM 0 HD3 LYS A 6 8.776 -3.934 2.929 1.00 10.02 H new ATOM 0 HE2 LYS A 6 10.024 -4.811 4.687 1.00 72.23 H new ATOM 0 HE3 LYS A 6 9.957 -6.185 3.602 1.00 72.23 H new ATOM 0 HZ1 LYS A 6 12.194 -5.821 4.417 1.00 13.14 H new ATOM 0 HZ2 LYS A 6 12.142 -5.574 2.738 1.00 13.14 H new ATOM 0 HZ3 LYS A 6 12.207 -4.243 3.790 1.00 13.14 H new ATOM 118 N ALA A 7 6.750 -5.972 3.044 1.00 14.55 N ATOM 119 CA ALA A 7 6.743 -6.503 4.402 1.00 71.13 C ATOM 120 C ALA A 7 5.740 -7.643 4.540 1.00 71.32 C ATOM 121 O ALA A 7 5.993 -8.622 5.242 1.00 73.04 O ATOM 122 CB ALA A 7 6.430 -5.398 5.400 1.00 74.23 C ATOM 0 H ALA A 7 6.208 -5.117 2.923 1.00 14.55 H new ATOM 0 HA ALA A 7 7.736 -6.899 4.616 1.00 71.13 H new ATOM 0 HB1 ALA A 7 6.428 -5.809 6.409 1.00 74.23 H new ATOM 0 HB2 ALA A 7 7.187 -4.617 5.328 1.00 74.23 H new ATOM 0 HB3 ALA A 7 5.450 -4.975 5.179 1.00 74.23 H new ATOM 128 N GLN A 8 4.602 -7.509 3.866 1.00 12.15 N ATOM 129 CA GLN A 8 3.560 -8.528 3.916 1.00 25.32 C ATOM 130 C GLN A 8 3.963 -9.757 3.108 1.00 72.42 C ATOM 131 O GLN A 8 3.551 -10.875 3.415 1.00 31.41 O ATOM 132 CB GLN A 8 2.240 -7.965 3.387 1.00 23.12 C ATOM 133 CG GLN A 8 1.129 -8.999 3.301 1.00 11.43 C ATOM 134 CD GLN A 8 -0.231 -8.424 3.646 1.00 42.40 C ATOM 135 OE1 GLN A 8 -0.440 -7.909 4.745 1.00 23.42 O ATOM 136 NE2 GLN A 8 -1.165 -8.507 2.706 1.00 61.21 N ATOM 0 H GLN A 8 4.378 -6.705 3.279 1.00 12.15 H new ATOM 0 HA GLN A 8 3.428 -8.826 4.956 1.00 25.32 H new ATOM 0 HB2 GLN A 8 1.917 -7.150 4.034 1.00 23.12 H new ATOM 0 HB3 GLN A 8 2.407 -7.540 2.397 1.00 23.12 H new ATOM 0 HG2 GLN A 8 1.099 -9.412 2.293 1.00 11.43 H new ATOM 0 HG3 GLN A 8 1.353 -9.824 3.977 1.00 11.43 H new ATOM 0 HE21 GLN A 8 -0.949 -8.942 1.809 1.00 61.21 H new ATOM 0 HE22 GLN A 8 -2.099 -8.136 2.881 1.00 61.21 H new ATOM 145 N GLU A 9 4.769 -9.541 2.073 1.00 24.33 N ATOM 146 CA GLU A 9 5.226 -10.632 1.220 1.00 33.55 C ATOM 147 C GLU A 9 5.869 -11.740 2.051 1.00 51.52 C ATOM 148 O GLU A 9 5.708 -12.925 1.758 1.00 11.51 O ATOM 149 CB GLU A 9 6.223 -10.115 0.181 1.00 15.45 C ATOM 150 CG GLU A 9 6.964 -11.218 -0.553 1.00 64.44 C ATOM 151 CD GLU A 9 6.029 -12.174 -1.268 1.00 61.13 C ATOM 152 OE1 GLU A 9 5.220 -11.706 -2.096 1.00 11.52 O ATOM 153 OE2 GLU A 9 6.107 -13.391 -1.000 1.00 21.41 O ATOM 0 H GLU A 9 5.119 -8.621 1.805 1.00 24.33 H new ATOM 0 HA GLU A 9 4.358 -11.044 0.706 1.00 33.55 H new ATOM 0 HB2 GLU A 9 5.692 -9.500 -0.545 1.00 15.45 H new ATOM 0 HB3 GLU A 9 6.948 -9.469 0.676 1.00 15.45 H new ATOM 0 HG2 GLU A 9 7.646 -10.773 -1.278 1.00 64.44 H new ATOM 0 HG3 GLU A 9 7.574 -11.776 0.158 1.00 64.44 H new ATOM 160 N LYS A 10 6.599 -11.345 3.088 1.00 1.52 N ATOM 161 CA LYS A 10 7.267 -12.301 3.963 1.00 60.02 C ATOM 162 C LYS A 10 6.350 -12.727 5.105 1.00 51.50 C ATOM 163 O LYS A 10 6.793 -13.348 6.071 1.00 34.21 O ATOM 164 CB LYS A 10 8.554 -11.695 4.527 1.00 62.11 C ATOM 165 CG LYS A 10 8.314 -10.556 5.502 1.00 14.13 C ATOM 166 CD LYS A 10 8.763 -9.224 4.926 1.00 51.24 C ATOM 167 CE LYS A 10 10.266 -9.194 4.696 1.00 21.40 C ATOM 168 NZ LYS A 10 10.949 -8.244 5.617 1.00 63.03 N ATOM 0 H LYS A 10 6.743 -10.368 3.343 1.00 1.52 H new ATOM 0 HA LYS A 10 7.516 -13.183 3.373 1.00 60.02 H new ATOM 0 HB2 LYS A 10 9.124 -12.477 5.028 1.00 62.11 H new ATOM 0 HB3 LYS A 10 9.167 -11.333 3.702 1.00 62.11 H new ATOM 0 HG2 LYS A 10 7.254 -10.507 5.751 1.00 14.13 H new ATOM 0 HG3 LYS A 10 8.851 -10.751 6.430 1.00 14.13 H new ATOM 0 HD2 LYS A 10 8.246 -9.041 3.984 1.00 51.24 H new ATOM 0 HD3 LYS A 10 8.482 -8.419 5.605 1.00 51.24 H new ATOM 0 HE2 LYS A 10 10.675 -10.194 4.837 1.00 21.40 H new ATOM 0 HE3 LYS A 10 10.470 -8.909 3.664 1.00 21.40 H new ATOM 0 HZ1 LYS A 10 11.972 -8.253 5.429 1.00 63.03 H new ATOM 0 HZ2 LYS A 10 10.577 -7.285 5.465 1.00 63.03 H new ATOM 0 HZ3 LYS A 10 10.776 -8.530 6.602 1.00 63.03 H new ATOM 182 N PHE A 11 5.070 -12.389 4.987 1.00 20.01 N ATOM 183 CA PHE A 11 4.090 -12.737 6.010 1.00 44.22 C ATOM 184 C PHE A 11 2.984 -13.611 5.428 1.00 74.32 C ATOM 185 O PHE A 11 2.435 -14.474 6.112 1.00 71.33 O ATOM 186 CB PHE A 11 3.487 -11.470 6.620 1.00 21.01 C ATOM 187 CG PHE A 11 4.486 -10.626 7.359 1.00 21.31 C ATOM 188 CD1 PHE A 11 5.579 -11.208 7.982 1.00 74.34 C ATOM 189 CD2 PHE A 11 4.332 -9.251 7.432 1.00 63.22 C ATOM 190 CE1 PHE A 11 6.500 -10.435 8.662 1.00 0.32 C ATOM 191 CE2 PHE A 11 5.251 -8.473 8.110 1.00 14.45 C ATOM 192 CZ PHE A 11 6.335 -9.065 8.727 1.00 21.15 C ATOM 0 H PHE A 11 4.687 -11.875 4.194 1.00 20.01 H new ATOM 0 HA PHE A 11 4.601 -13.300 6.791 1.00 44.22 H new ATOM 0 HB2 PHE A 11 3.036 -10.874 5.827 1.00 21.01 H new ATOM 0 HB3 PHE A 11 2.685 -11.751 7.303 1.00 21.01 H new ATOM 0 HD1 PHE A 11 5.712 -12.279 7.935 1.00 74.34 H new ATOM 0 HD2 PHE A 11 3.485 -8.782 6.954 1.00 63.22 H new ATOM 0 HE1 PHE A 11 7.348 -10.901 9.142 1.00 0.32 H new ATOM 0 HE2 PHE A 11 5.121 -7.402 8.157 1.00 14.45 H new ATOM 0 HZ PHE A 11 7.053 -8.458 9.259 1.00 21.15 H new ATOM 202 N GLY A 12 2.661 -13.380 4.159 1.00 75.32 N ATOM 203 CA GLY A 12 1.621 -14.154 3.506 1.00 53.45 C ATOM 204 C GLY A 12 2.113 -15.509 3.037 1.00 3.44 C ATOM 205 O GLY A 12 1.447 -16.181 2.251 1.00 53.23 O ATOM 0 H GLY A 12 3.101 -12.671 3.572 1.00 75.32 H new ATOM 0 HA2 GLY A 12 0.788 -14.292 4.196 1.00 53.45 H new ATOM 0 HA3 GLY A 12 1.238 -13.595 2.652 1.00 53.45 H new TER 209 GLY A 12