USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 1 VAL N :NH3+ 169:sc= -1.98 (180deg=-2.28) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.296 0.133 0.161 1.00 63.44 N ATOM 2 CA VAL A 1 2.045 0.093 -1.090 1.00 32.00 C ATOM 3 C VAL A 1 2.964 -1.122 -1.142 1.00 20.10 C ATOM 4 O VAL A 1 2.928 -1.900 -2.095 1.00 33.34 O ATOM 5 CB VAL A 1 2.887 1.369 -1.281 1.00 32.53 C ATOM 6 CG1 VAL A 1 3.733 1.267 -2.541 1.00 33.32 C ATOM 7 CG2 VAL A 1 1.990 2.596 -1.329 1.00 11.34 C ATOM 0 H1 VAL A 1 0.824 1.055 0.254 1.00 63.44 H new ATOM 0 H2 VAL A 1 0.582 -0.623 0.163 1.00 63.44 H new ATOM 0 H3 VAL A 1 1.947 -0.004 0.960 1.00 63.44 H new ATOM 0 HA VAL A 1 1.313 0.026 -1.895 1.00 32.00 H new ATOM 0 HB VAL A 1 3.559 1.471 -0.429 1.00 32.53 H new ATOM 0 HG11 VAL A 1 4.321 2.177 -2.659 1.00 33.32 H new ATOM 0 HG12 VAL A 1 4.402 0.411 -2.461 1.00 33.32 H new ATOM 0 HG13 VAL A 1 3.083 1.140 -3.407 1.00 33.32 H new ATOM 0 HG21 VAL A 1 2.601 3.488 -1.464 1.00 11.34 H new ATOM 0 HG22 VAL A 1 1.292 2.504 -2.161 1.00 11.34 H new ATOM 0 HG23 VAL A 1 1.433 2.676 -0.396 1.00 11.34 H new ATOM 17 N ALA A 2 3.788 -1.279 -0.111 1.00 14.33 N ATOM 18 CA ALA A 2 4.715 -2.401 -0.037 1.00 41.34 C ATOM 19 C ALA A 2 4.461 -3.243 1.208 1.00 11.44 C ATOM 20 O ALA A 2 4.228 -4.448 1.118 1.00 60.15 O ATOM 21 CB ALA A 2 6.152 -1.900 -0.054 1.00 53.11 C ATOM 0 H ALA A 2 3.832 -0.643 0.685 1.00 14.33 H new ATOM 0 HA ALA A 2 4.551 -3.033 -0.910 1.00 41.34 H new ATOM 0 HB1 ALA A 2 6.834 -2.749 0.002 1.00 53.11 H new ATOM 0 HB2 ALA A 2 6.334 -1.348 -0.976 1.00 53.11 H new ATOM 0 HB3 ALA A 2 6.319 -1.244 0.800 1.00 53.11 H new ATOM 27 N ARG A 3 4.508 -2.600 2.371 1.00 72.12 N ATOM 28 CA ARG A 3 4.284 -3.291 3.635 1.00 4.11 C ATOM 29 C ARG A 3 3.097 -2.689 4.381 1.00 5.44 C ATOM 30 O ARG A 3 2.021 -3.281 4.437 1.00 54.23 O ATOM 31 CB ARG A 3 5.539 -3.220 4.508 1.00 14.11 C ATOM 32 CG ARG A 3 6.594 -4.251 4.143 1.00 42.45 C ATOM 33 CD ARG A 3 7.764 -3.614 3.409 1.00 2.40 C ATOM 34 NE ARG A 3 9.020 -4.312 3.670 1.00 33.32 N ATOM 35 CZ ARG A 3 10.185 -3.949 3.147 1.00 64.43 C ATOM 36 NH1 ARG A 3 10.255 -2.901 2.338 1.00 1.33 N ATOM 37 NH2 ARG A 3 11.285 -4.636 3.432 1.00 54.31 N ATOM 0 H ARG A 3 4.699 -1.602 2.464 1.00 72.12 H new ATOM 0 HA ARG A 3 4.061 -4.335 3.416 1.00 4.11 H new ATOM 0 HB2 ARG A 3 5.973 -2.224 4.425 1.00 14.11 H new ATOM 0 HB3 ARG A 3 5.254 -3.358 5.551 1.00 14.11 H new ATOM 0 HG2 ARG A 3 6.954 -4.741 5.048 1.00 42.45 H new ATOM 0 HG3 ARG A 3 6.148 -5.024 3.517 1.00 42.45 H new ATOM 0 HD2 ARG A 3 7.564 -3.616 2.337 1.00 2.40 H new ATOM 0 HD3 ARG A 3 7.859 -2.572 3.713 1.00 2.40 H new ATOM 0 HE ARG A 3 9.001 -5.123 4.288 1.00 33.32 H new ATOM 0 HH11 ARG A 3 9.412 -2.371 2.116 1.00 1.33 H new ATOM 0 HH12 ARG A 3 11.152 -2.625 1.938 1.00 1.33 H new ATOM 0 HH21 ARG A 3 11.235 -5.443 4.053 1.00 54.31 H new ATOM 0 HH22 ARG A 3 12.180 -4.356 3.030 1.00 54.31 H new ATOM 51 N GLY A 4 3.303 -1.507 4.955 1.00 4.20 N ATOM 52 CA GLY A 4 2.242 -0.844 5.691 1.00 62.42 C ATOM 53 C GLY A 4 1.855 0.486 5.077 1.00 14.33 C ATOM 54 O GLY A 4 0.995 1.193 5.604 1.00 44.20 O ATOM 0 H GLY A 4 4.186 -0.997 4.923 1.00 4.20 H new ATOM 0 HA2 GLY A 4 1.367 -1.493 5.725 1.00 62.42 H new ATOM 0 HA3 GLY A 4 2.562 -0.686 6.721 1.00 62.42 H new ATOM 58 N TRP A 5 2.490 0.829 3.963 1.00 51.33 N ATOM 59 CA TRP A 5 2.208 2.086 3.278 1.00 74.21 C ATOM 60 C TRP A 5 0.712 2.245 3.027 1.00 21.11 C ATOM 61 O TRP A 5 0.191 1.786 2.011 1.00 2.23 O ATOM 62 CB TRP A 5 2.969 2.151 1.953 1.00 22.31 C ATOM 63 CG TRP A 5 3.749 3.419 1.777 1.00 35.24 C ATOM 64 CD1 TRP A 5 4.930 3.569 1.110 1.00 64.34 C ATOM 65 CD2 TRP A 5 3.402 4.714 2.279 1.00 12.21 C ATOM 66 NE1 TRP A 5 5.339 4.879 1.166 1.00 42.31 N ATOM 67 CE2 TRP A 5 4.418 5.602 1.877 1.00 44.52 C ATOM 68 CE3 TRP A 5 2.331 5.211 3.027 1.00 73.42 C ATOM 69 CZ2 TRP A 5 4.394 6.957 2.199 1.00 33.34 C ATOM 70 CZ3 TRP A 5 2.308 6.555 3.346 1.00 32.24 C ATOM 71 CH2 TRP A 5 3.333 7.416 2.933 1.00 62.55 C ATOM 0 H TRP A 5 3.204 0.255 3.514 1.00 51.33 H new ATOM 0 HA TRP A 5 2.539 2.903 3.919 1.00 74.21 H new ATOM 0 HB2 TRP A 5 3.650 1.302 1.892 1.00 22.31 H new ATOM 0 HB3 TRP A 5 2.261 2.051 1.130 1.00 22.31 H new ATOM 0 HD1 TRP A 5 5.465 2.774 0.611 1.00 64.34 H new ATOM 0 HE1 TRP A 5 6.190 5.253 0.746 1.00 42.31 H new ATOM 0 HE3 TRP A 5 1.535 4.556 3.350 1.00 73.42 H new ATOM 0 HZ2 TRP A 5 5.184 7.622 1.881 1.00 33.34 H new ATOM 0 HZ3 TRP A 5 1.485 6.949 3.924 1.00 32.24 H new ATOM 0 HH2 TRP A 5 3.286 8.462 3.199 1.00 62.55 H new ATOM 82 N GLY A 6 0.026 2.898 3.960 1.00 51.41 N ATOM 83 CA GLY A 6 -1.404 3.106 3.820 1.00 4.12 C ATOM 84 C GLY A 6 -1.737 4.451 3.205 1.00 63.32 C ATOM 85 O GLY A 6 -2.020 4.541 2.010 1.00 31.01 O ATOM 0 H GLY A 6 0.434 3.287 4.810 1.00 51.41 H new ATOM 0 HA2 GLY A 6 -1.824 2.313 3.201 1.00 4.12 H new ATOM 0 HA3 GLY A 6 -1.877 3.031 4.799 1.00 4.12 H new ATOM 89 N ARG A 7 -1.704 5.498 4.022 1.00 14.12 N ATOM 90 CA ARG A 7 -2.008 6.844 3.552 1.00 53.14 C ATOM 91 C ARG A 7 -0.783 7.748 3.660 1.00 34.53 C ATOM 92 O ARG A 7 -0.097 8.004 2.671 1.00 74.14 O ATOM 93 CB ARG A 7 -3.167 7.439 4.355 1.00 63.24 C ATOM 94 CG ARG A 7 -4.531 7.188 3.732 1.00 3.54 C ATOM 95 CD ARG A 7 -5.635 7.225 4.778 1.00 62.45 C ATOM 96 NE ARG A 7 -6.701 6.271 4.481 1.00 43.32 N ATOM 97 CZ ARG A 7 -7.633 5.915 5.357 1.00 22.25 C ATOM 98 NH1 ARG A 7 -7.630 6.430 6.579 1.00 14.11 N ATOM 99 NH2 ARG A 7 -8.570 5.041 5.013 1.00 52.34 N ATOM 0 H ARG A 7 -1.470 5.440 5.013 1.00 14.12 H new ATOM 0 HA ARG A 7 -2.298 6.778 2.503 1.00 53.14 H new ATOM 0 HB2 ARG A 7 -3.154 7.020 5.361 1.00 63.24 H new ATOM 0 HB3 ARG A 7 -3.015 8.514 4.455 1.00 63.24 H new ATOM 0 HG2 ARG A 7 -4.727 7.940 2.967 1.00 3.54 H new ATOM 0 HG3 ARG A 7 -4.532 6.218 3.234 1.00 3.54 H new ATOM 0 HD2 ARG A 7 -5.213 7.004 5.759 1.00 62.45 H new ATOM 0 HD3 ARG A 7 -6.052 8.231 4.830 1.00 62.45 H new ATOM 0 HE ARG A 7 -6.731 5.856 3.550 1.00 43.32 H new ATOM 0 HH11 ARG A 7 -6.911 7.101 6.848 1.00 14.11 H new ATOM 0 HH12 ARG A 7 -8.347 6.155 7.250 1.00 14.11 H new ATOM 0 HH21 ARG A 7 -8.575 4.642 4.074 1.00 52.34 H new ATOM 0 HH22 ARG A 7 -9.285 4.768 5.687 1.00 52.34 H new ATOM 113 N LYS A 8 -0.515 8.228 4.870 1.00 44.14 N ATOM 114 CA LYS A 8 0.627 9.102 5.110 1.00 43.44 C ATOM 115 C LYS A 8 1.490 8.570 6.249 1.00 0.03 C ATOM 116 O LYS A 8 2.099 9.341 6.992 1.00 51.31 O ATOM 117 CB LYS A 8 0.151 10.520 5.435 1.00 20.24 C ATOM 118 CG LYS A 8 -0.646 10.612 6.725 1.00 52.11 C ATOM 119 CD LYS A 8 -2.102 10.232 6.509 1.00 4.51 C ATOM 120 CE LYS A 8 -3.022 10.995 7.450 1.00 40.12 C ATOM 121 NZ LYS A 8 -2.805 10.609 8.872 1.00 74.24 N ATOM 0 H LYS A 8 -1.073 8.026 5.699 1.00 44.14 H new ATOM 0 HA LYS A 8 1.230 9.127 4.203 1.00 43.44 H new ATOM 0 HB2 LYS A 8 1.017 11.178 5.505 1.00 20.24 H new ATOM 0 HB3 LYS A 8 -0.462 10.886 4.612 1.00 20.24 H new ATOM 0 HG2 LYS A 8 -0.205 9.955 7.474 1.00 52.11 H new ATOM 0 HG3 LYS A 8 -0.588 11.627 7.118 1.00 52.11 H new ATOM 0 HD2 LYS A 8 -2.384 10.438 5.476 1.00 4.51 H new ATOM 0 HD3 LYS A 8 -2.227 9.161 6.666 1.00 4.51 H new ATOM 0 HE2 LYS A 8 -2.853 12.066 7.334 1.00 40.12 H new ATOM 0 HE3 LYS A 8 -4.060 10.805 7.176 1.00 40.12 H new ATOM 0 HZ1 LYS A 8 -3.451 11.151 9.481 1.00 74.24 H new ATOM 0 HZ2 LYS A 8 -2.991 9.592 8.988 1.00 74.24 H new ATOM 0 HZ3 LYS A 8 -1.822 10.814 9.141 1.00 74.24 H new ATOM 135 N CYS A 9 1.539 7.249 6.381 1.00 52.20 N ATOM 136 CA CYS A 9 2.328 6.614 7.430 1.00 2.03 C ATOM 137 C CYS A 9 3.368 5.672 6.833 1.00 22.42 C ATOM 138 O CYS A 9 3.223 4.449 6.860 1.00 15.41 O ATOM 139 CB CYS A 9 1.417 5.846 8.389 1.00 72.03 C ATOM 140 SG CYS A 9 0.386 6.902 9.433 1.00 54.44 S ATOM 0 H CYS A 9 1.042 6.597 5.774 1.00 52.20 H new ATOM 0 HA CYS A 9 2.848 7.396 7.983 1.00 2.03 H new ATOM 0 HB2 CYS A 9 0.772 5.185 7.810 1.00 72.03 H new ATOM 0 HB3 CYS A 9 2.032 5.212 9.027 1.00 72.03 H new ATOM 0 HG CYS A 9 -0.350 6.161 10.207 1.00 54.44 H new ATOM 146 N PRO A 10 4.443 6.251 6.279 1.00 5.32 N ATOM 147 CA PRO A 10 5.529 5.482 5.664 1.00 73.44 C ATOM 148 C PRO A 10 6.351 4.714 6.693 1.00 61.11 C ATOM 149 O PRO A 10 6.761 5.268 7.714 1.00 44.25 O ATOM 150 CB PRO A 10 6.385 6.555 4.987 1.00 24.14 C ATOM 151 CG PRO A 10 6.114 7.799 5.761 1.00 63.11 C ATOM 152 CD PRO A 10 4.683 7.703 6.212 1.00 70.44 C ATOM 0 HA PRO A 10 5.153 4.723 4.978 1.00 73.44 H new ATOM 0 HB2 PRO A 10 7.443 6.294 5.015 1.00 24.14 H new ATOM 0 HB3 PRO A 10 6.114 6.674 3.938 1.00 24.14 H new ATOM 0 HG2 PRO A 10 6.787 7.882 6.614 1.00 63.11 H new ATOM 0 HG3 PRO A 10 6.270 8.684 5.144 1.00 63.11 H new ATOM 0 HD2 PRO A 10 4.534 8.180 7.181 1.00 70.44 H new ATOM 0 HD3 PRO A 10 4.007 8.190 5.510 1.00 70.44 H new ATOM 160 N LEU A 11 6.589 3.436 6.419 1.00 43.02 N ATOM 161 CA LEU A 11 7.364 2.592 7.321 1.00 21.54 C ATOM 162 C LEU A 11 8.599 2.035 6.621 1.00 45.44 C ATOM 163 O LEU A 11 9.098 0.966 6.973 1.00 15.13 O ATOM 164 CB LEU A 11 6.500 1.443 7.844 1.00 31.24 C ATOM 165 CG LEU A 11 5.604 0.754 6.814 1.00 23.32 C ATOM 166 CD1 LEU A 11 5.274 -0.663 7.257 1.00 35.11 C ATOM 167 CD2 LEU A 11 4.331 1.556 6.593 1.00 54.41 C ATOM 0 H LEU A 11 6.256 2.962 5.579 1.00 43.02 H new ATOM 0 HA LEU A 11 7.691 3.205 8.161 1.00 21.54 H new ATOM 0 HB2 LEU A 11 7.157 0.693 8.285 1.00 31.24 H new ATOM 0 HB3 LEU A 11 5.869 1.825 8.647 1.00 31.24 H new ATOM 0 HG LEU A 11 6.144 0.701 5.869 1.00 23.32 H new ATOM 0 HD11 LEU A 11 4.636 -1.138 6.512 1.00 35.11 H new ATOM 0 HD12 LEU A 11 6.196 -1.235 7.363 1.00 35.11 H new ATOM 0 HD13 LEU A 11 4.754 -0.633 8.214 1.00 35.11 H new ATOM 0 HD21 LEU A 11 3.706 1.051 5.857 1.00 54.41 H new ATOM 0 HD22 LEU A 11 3.787 1.642 7.534 1.00 54.41 H new ATOM 0 HD23 LEU A 11 4.587 2.551 6.230 1.00 54.41 H new ATOM 179 N PHE A 12 9.091 2.769 5.628 1.00 53.24 N ATOM 180 CA PHE A 12 10.269 2.350 4.878 1.00 41.12 C ATOM 181 C PHE A 12 11.352 3.424 4.922 1.00 2.00 C ATOM 182 O PHE A 12 12.185 3.519 4.022 1.00 61.34 O ATOM 183 CB PHE A 12 9.895 2.047 3.426 1.00 54.15 C ATOM 184 CG PHE A 12 8.495 1.528 3.263 1.00 34.44 C ATOM 185 CD1 PHE A 12 8.269 0.218 2.871 1.00 55.34 C ATOM 186 CD2 PHE A 12 7.405 2.349 3.503 1.00 32.02 C ATOM 187 CE1 PHE A 12 6.981 -0.263 2.721 1.00 65.02 C ATOM 188 CE2 PHE A 12 6.116 1.873 3.355 1.00 14.15 C ATOM 189 CZ PHE A 12 5.904 0.566 2.963 1.00 73.03 C ATOM 0 H PHE A 12 8.692 3.657 5.324 1.00 53.24 H new ATOM 0 HA PHE A 12 10.660 1.444 5.342 1.00 41.12 H new ATOM 0 HB2 PHE A 12 10.009 2.954 2.833 1.00 54.15 H new ATOM 0 HB3 PHE A 12 10.595 1.314 3.024 1.00 54.15 H new ATOM 0 HD1 PHE A 12 9.108 -0.435 2.681 1.00 55.34 H new ATOM 0 HD2 PHE A 12 7.564 3.372 3.809 1.00 32.02 H new ATOM 0 HE1 PHE A 12 6.818 -1.286 2.415 1.00 65.02 H new ATOM 0 HE2 PHE A 12 5.275 2.523 3.546 1.00 14.15 H new ATOM 0 HZ PHE A 12 4.897 0.193 2.846 1.00 73.03 H new ATOM 199 N GLY A 13 11.333 4.233 5.978 1.00 60.55 N ATOM 200 CA GLY A 13 12.317 5.290 6.120 1.00 30.32 C ATOM 201 C GLY A 13 13.295 5.023 7.247 1.00 62.01 C ATOM 202 O GLY A 13 13.779 5.954 7.891 1.00 35.34 O ATOM 0 H GLY A 13 10.654 4.175 6.737 1.00 60.55 H new ATOM 0 HA2 GLY A 13 12.866 5.399 5.185 1.00 30.32 H new ATOM 0 HA3 GLY A 13 11.806 6.236 6.302 1.00 30.32 H new TER 206 GLY A 13