USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 111 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 Single : A 1 TRP N :NH3+ 134:sc= -0.651 (180deg=-2.66!) USER MOD Single : A 4 SER OG : rot -52:sc= 0.0772 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.446) USER MOD Single : A 9 LYS NZ :NH3+ -127:sc= -0.788 (180deg=-1.9!) USER MOD Single : A 11 HIS : no HD1:sc= -0.297 X(o=-0.3,f=-0.025) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.119 -0.432 0.117 1.00 3.34 N ATOM 2 CA TRP A 1 1.998 -0.495 -1.045 1.00 3.41 C ATOM 3 C TRP A 1 1.510 -1.540 -2.043 1.00 22.13 C ATOM 4 O TRP A 1 1.158 -2.658 -1.664 1.00 51.05 O ATOM 5 CB TRP A 1 3.429 -0.814 -0.612 1.00 14.55 C ATOM 6 CG TRP A 1 4.419 -0.746 -1.735 1.00 13.41 C ATOM 7 CD1 TRP A 1 5.291 0.272 -1.998 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.638 -1.736 -2.745 1.00 31.43 C ATOM 9 NE1 TRP A 1 6.038 -0.025 -3.112 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.658 -1.252 -3.589 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.074 -2.984 -3.020 1.00 63.42 C ATOM 12 CZ2 TRP A 1 6.121 -1.973 -4.686 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.534 -3.699 -4.109 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.550 -3.192 -4.931 1.00 12.42 C ATOM 0 H1 TRP A 1 1.692 -0.419 0.985 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.542 0.432 0.070 1.00 3.34 H new ATOM 0 H3 TRP A 1 0.495 -1.264 0.126 1.00 3.34 H new ATOM 0 HA TRP A 1 1.983 0.480 -1.533 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.729 -0.116 0.170 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.455 -1.812 -0.175 1.00 14.55 H new ATOM 0 HD1 TRP A 1 5.380 1.177 -1.416 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.759 0.571 -3.518 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.291 -3.383 -2.392 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.903 -1.584 -5.321 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.104 -4.664 -4.331 1.00 53.41 H new ATOM 0 HH2 TRP A 1 5.889 -3.775 -5.774 1.00 12.42 H new ATOM 25 N CYS A 2 1.491 -1.171 -3.318 1.00 41.32 N ATOM 26 CA CYS A 2 1.045 -2.077 -4.370 1.00 45.14 C ATOM 27 C CYS A 2 1.964 -1.992 -5.586 1.00 74.40 C ATOM 28 O CYS A 2 2.725 -1.035 -5.737 1.00 65.22 O ATOM 29 CB CYS A 2 -0.392 -1.749 -4.780 1.00 43.33 C ATOM 30 SG CYS A 2 -1.657 -2.712 -3.890 1.00 74.12 S ATOM 0 H CYS A 2 1.779 -0.250 -3.649 1.00 41.32 H new ATOM 0 HA CYS A 2 1.081 -3.094 -3.979 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.573 -0.688 -4.611 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.503 -1.925 -5.850 1.00 43.33 H new ATOM 35 N ALA A 3 1.887 -2.998 -6.451 1.00 35.32 N ATOM 36 CA ALA A 3 2.709 -3.036 -7.654 1.00 62.01 C ATOM 37 C ALA A 3 2.422 -1.839 -8.553 1.00 50.21 C ATOM 38 O ALA A 3 1.272 -1.426 -8.705 1.00 22.33 O ATOM 39 CB ALA A 3 2.476 -4.335 -8.411 1.00 12.31 C ATOM 0 H ALA A 3 1.263 -3.798 -6.341 1.00 35.32 H new ATOM 0 HA ALA A 3 3.755 -2.987 -7.351 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.096 -4.350 -9.307 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.738 -5.180 -7.774 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.426 -4.407 -8.695 1.00 12.31 H new ATOM 45 N SER A 4 3.474 -1.285 -9.147 1.00 12.13 N ATOM 46 CA SER A 4 3.335 -0.131 -10.029 1.00 14.13 C ATOM 47 C SER A 4 2.563 0.989 -9.339 1.00 5.10 C ATOM 48 O SER A 4 1.830 1.740 -9.981 1.00 65.25 O ATOM 49 CB SER A 4 2.625 -0.534 -11.323 1.00 53.50 C ATOM 50 OG SER A 4 2.868 0.409 -12.352 1.00 24.24 O ATOM 0 H SER A 4 4.432 -1.616 -9.034 1.00 12.13 H new ATOM 0 HA SER A 4 4.333 0.234 -10.270 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.969 -1.519 -11.639 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.553 -0.613 -11.144 1.00 53.50 H new ATOM 0 HG SER A 4 2.660 1.310 -12.026 1.00 24.24 H new ATOM 56 N GLY A 5 2.732 1.095 -8.025 1.00 74.25 N ATOM 57 CA GLY A 5 2.045 2.125 -7.268 1.00 54.24 C ATOM 58 C GLY A 5 0.538 2.032 -7.398 1.00 20.44 C ATOM 59 O GLY A 5 -0.173 3.012 -7.174 1.00 51.23 O ATOM 0 H GLY A 5 3.333 0.485 -7.471 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.322 2.044 -6.217 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.376 3.105 -7.611 1.00 54.24 H new ATOM 63 N CYS A 6 0.049 0.851 -7.761 1.00 51.44 N ATOM 64 CA CYS A 6 -1.383 0.633 -7.923 1.00 22.12 C ATOM 65 C CYS A 6 -2.136 0.993 -6.645 1.00 32.42 C ATOM 66 O CYS A 6 -1.529 1.351 -5.636 1.00 41.43 O ATOM 67 CB CYS A 6 -1.659 -0.825 -8.298 1.00 62.14 C ATOM 68 SG CYS A 6 -1.632 -1.149 -10.090 1.00 73.32 S ATOM 0 H CYS A 6 0.624 0.030 -7.949 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.736 1.280 -8.726 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.918 -1.460 -7.813 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.633 -1.113 -7.902 1.00 62.14 H new ATOM 73 N ARG A 7 -3.460 0.894 -6.697 1.00 23.04 N ATOM 74 CA ARG A 7 -4.296 1.210 -5.545 1.00 41.31 C ATOM 75 C ARG A 7 -4.593 -0.045 -4.729 1.00 21.14 C ATOM 76 O ARG A 7 -4.670 -1.148 -5.272 1.00 45.42 O ATOM 77 CB ARG A 7 -5.605 1.858 -6.000 1.00 43.14 C ATOM 78 CG ARG A 7 -5.476 3.343 -6.301 1.00 71.51 C ATOM 79 CD ARG A 7 -6.840 4.000 -6.447 1.00 54.43 C ATOM 80 NE ARG A 7 -6.788 5.180 -7.308 1.00 40.42 N ATOM 81 CZ ARG A 7 -7.744 6.101 -7.348 1.00 3.22 C ATOM 82 NH1 ARG A 7 -8.819 5.981 -6.582 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -7.625 7.146 -8.158 1.00 14.11 N ATOM 0 H ARG A 7 -3.977 0.597 -7.525 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.752 1.913 -4.914 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.964 1.345 -6.892 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.359 1.717 -5.226 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.919 3.831 -5.501 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.904 3.482 -7.218 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.547 3.280 -6.860 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.213 4.285 -5.463 1.00 54.43 H new ATOM 0 HE ARG A 7 -5.974 5.303 -7.910 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.914 5.179 -5.959 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -9.551 6.691 -6.616 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.799 7.241 -8.749 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -8.359 7.853 -8.189 1.00 14.11 H new ATOM 97 N LYS A 8 -4.761 0.131 -3.423 1.00 1.13 N ATOM 98 CA LYS A 8 -5.051 -0.986 -2.532 1.00 71.30 C ATOM 99 C LYS A 8 -6.550 -1.266 -2.480 1.00 21.10 C ATOM 100 O LYS A 8 -7.365 -0.400 -2.797 1.00 70.40 O ATOM 101 CB LYS A 8 -4.529 -0.691 -1.124 1.00 72.54 C ATOM 102 CG LYS A 8 -3.118 -1.199 -0.880 1.00 44.53 C ATOM 103 CD LYS A 8 -2.433 -0.426 0.234 1.00 70.32 C ATOM 104 CE LYS A 8 -2.797 -0.979 1.604 1.00 5.21 C ATOM 105 NZ LYS A 8 -4.077 -0.410 2.108 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.701 1.037 -2.958 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.547 -1.870 -2.923 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.553 0.386 -0.955 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.200 -1.144 -0.394 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.151 -2.258 -0.623 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.535 -1.112 -1.797 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.352 -0.471 0.098 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -2.718 0.625 0.177 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.879 -2.064 1.548 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.997 -0.756 2.310 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -4.083 -0.436 3.148 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -4.170 0.574 1.786 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -4.874 -0.970 1.743 1.00 31.55 H new ATOM 119 N LYS A 9 -6.906 -2.482 -2.079 1.00 71.40 N ATOM 120 CA LYS A 9 -8.307 -2.877 -1.984 1.00 54.21 C ATOM 121 C LYS A 9 -8.595 -3.540 -0.641 1.00 13.31 C ATOM 122 O LYS A 9 -7.676 -3.934 0.077 1.00 11.22 O ATOM 123 CB LYS A 9 -8.668 -3.831 -3.125 1.00 75.11 C ATOM 124 CG LYS A 9 -8.149 -3.384 -4.480 1.00 0.41 C ATOM 125 CD LYS A 9 -8.537 -4.361 -5.576 1.00 54.23 C ATOM 126 CE LYS A 9 -7.915 -5.731 -5.348 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.801 -6.616 -4.543 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.244 -3.211 -1.815 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.919 -1.978 -2.064 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.268 -4.820 -2.901 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.752 -3.930 -3.175 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.546 -2.396 -4.715 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.064 -3.291 -4.442 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.622 -4.455 -5.614 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.217 -3.971 -6.542 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.709 -6.201 -6.310 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.958 -5.615 -4.839 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.271 -6.992 -3.731 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.618 -6.071 -4.201 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.134 -7.404 -5.134 1.00 3.32 H new ATOM 141 N ARG A 10 -9.876 -3.662 -0.309 1.00 42.35 N ATOM 142 CA ARG A 10 -10.284 -4.278 0.948 1.00 52.01 C ATOM 143 C ARG A 10 -9.709 -5.685 1.075 1.00 11.11 C ATOM 144 O ARG A 10 -9.225 -6.075 2.139 1.00 74.55 O ATOM 145 CB ARG A 10 -11.811 -4.329 1.043 1.00 51.12 C ATOM 146 CG ARG A 10 -12.325 -4.540 2.458 1.00 13.14 C ATOM 147 CD ARG A 10 -12.484 -6.018 2.778 1.00 34.00 C ATOM 148 NE ARG A 10 -13.552 -6.257 3.743 1.00 21.21 N ATOM 149 CZ ARG A 10 -13.484 -5.898 5.021 1.00 24.23 C ATOM 150 NH1 ARG A 10 -12.402 -5.286 5.483 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -14.498 -6.151 5.838 1.00 23.03 N ATOM 0 H ARG A 10 -10.649 -3.343 -0.893 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.896 -3.670 1.765 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.223 -3.399 0.651 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.180 -5.134 0.407 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.635 -4.085 3.169 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -13.284 -4.036 2.577 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -12.695 -6.567 1.860 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -11.545 -6.406 3.173 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.398 -6.726 3.419 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -11.621 -5.090 4.857 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -12.351 -5.011 6.464 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -15.332 -6.622 5.486 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -14.444 -5.875 6.818 1.00 23.03 H new ATOM 165 N HIS A 11 -9.765 -6.443 -0.015 1.00 63.14 N ATOM 166 CA HIS A 11 -9.248 -7.807 -0.025 1.00 63.21 C ATOM 167 C HIS A 11 -7.750 -7.823 0.256 1.00 34.14 C ATOM 168 O HIS A 11 -7.190 -8.851 0.634 1.00 62.34 O ATOM 169 CB HIS A 11 -9.533 -8.473 -1.372 1.00 2.34 C ATOM 170 CG HIS A 11 -10.990 -8.705 -1.629 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.459 -9.709 -2.450 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.086 -8.057 -1.167 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.779 -9.667 -2.483 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.184 -8.674 -1.712 1.00 71.45 N ATOM 0 H HIS A 11 -10.163 -6.136 -0.903 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.753 -8.366 0.763 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.127 -7.850 -2.169 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.009 -9.428 -1.414 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.094 -7.212 -0.495 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.418 -10.332 -3.045 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.155 -8.409 -1.548 1.00 71.45 H new ATOM 182 N GLY A 12 -7.105 -6.676 0.070 1.00 2.32 N ATOM 183 CA GLY A 12 -5.676 -6.580 0.307 1.00 52.31 C ATOM 184 C GLY A 12 -4.876 -6.532 -0.979 1.00 72.04 C ATOM 185 O GLY A 12 -3.717 -6.118 -0.982 1.00 53.04 O ATOM 0 H GLY A 12 -7.546 -5.811 -0.241 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.468 -5.686 0.894 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.351 -7.434 0.901 1.00 52.31 H new ATOM 189 N GLY A 13 -5.495 -6.958 -2.076 1.00 52.32 N ATOM 190 CA GLY A 13 -4.818 -6.955 -3.359 1.00 72.10 C ATOM 191 C GLY A 13 -4.647 -5.558 -3.921 1.00 54.41 C ATOM 192 O GLY A 13 -4.857 -4.568 -3.220 1.00 73.41 O ATOM 0 H GLY A 13 -6.454 -7.305 -2.099 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.839 -7.422 -3.251 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.384 -7.561 -4.066 1.00 72.10 H new ATOM 196 N CYS A 14 -4.265 -5.476 -5.191 1.00 62.11 N ATOM 197 CA CYS A 14 -4.064 -4.190 -5.848 1.00 14.51 C ATOM 198 C CYS A 14 -4.987 -4.046 -7.055 1.00 15.33 C ATOM 199 O CYS A 14 -5.099 -4.956 -7.877 1.00 61.41 O ATOM 200 CB CYS A 14 -2.607 -4.040 -6.286 1.00 44.31 C ATOM 201 SG CYS A 14 -1.394 -4.467 -4.995 1.00 42.51 S ATOM 0 H CYS A 14 -4.088 -6.285 -5.786 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.304 -3.403 -5.133 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.433 -4.673 -7.156 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.438 -3.011 -6.602 1.00 44.31 H new ATOM 206 N SER A 15 -5.647 -2.897 -7.156 1.00 43.14 N ATOM 207 CA SER A 15 -6.562 -2.634 -8.261 1.00 44.33 C ATOM 208 C SER A 15 -5.835 -1.960 -9.420 1.00 53.15 C ATOM 209 O SER A 15 -5.787 -0.733 -9.510 1.00 4.22 O ATOM 210 CB SER A 15 -7.721 -1.754 -7.790 1.00 62.42 C ATOM 211 OG SER A 15 -8.869 -1.946 -8.599 1.00 33.25 O ATOM 0 H SER A 15 -5.565 -2.133 -6.486 1.00 43.14 H new ATOM 0 HA SER A 15 -6.957 -3.588 -8.609 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.960 -1.987 -6.752 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.422 -0.706 -7.820 1.00 62.42 H new ATOM 0 HG SER A 15 -9.596 -1.374 -8.276 1.00 33.25 H new ATOM 217 N CYS A 16 -5.270 -2.773 -10.307 1.00 24.54 N ATOM 218 CA CYS A 16 -4.544 -2.258 -11.463 1.00 0.51 C ATOM 219 C CYS A 16 -5.409 -2.316 -12.718 1.00 2.04 C ATOM 220 O CYS A 16 -6.462 -2.954 -12.730 1.00 12.32 O ATOM 221 CB CYS A 16 -3.257 -3.055 -11.679 1.00 43.33 C ATOM 222 SG CYS A 16 -2.204 -3.186 -10.198 1.00 45.03 S ATOM 0 H CYS A 16 -5.301 -3.791 -10.248 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.289 -1.216 -11.267 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.516 -4.058 -12.017 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.683 -2.588 -12.479 1.00 43.33 H new HETATM 227 N NH2 A 17 -4.957 -1.645 -13.772 1.00 32.22 N TER 230 NH2 A 17