USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 136:sc= 0.0518 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -2.41 F(o=-7!,f=-2.4) USER MOD Single : A 6 LYS NZ :NH3+ 137:sc= -0.116 (180deg=-0.68) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.556 -4.203 8.594 1.00 1.00 N ATOM 2 CA GLU A 1 -2.197 -4.424 9.164 1.00 1.00 C ATOM 3 C GLU A 1 -1.575 -3.081 9.522 1.00 1.00 C ATOM 4 O GLU A 1 -1.841 -2.067 8.876 1.00 1.00 O ATOM 5 CB GLU A 1 -1.327 -5.148 8.135 1.00 1.00 C ATOM 6 CG GLU A 1 0.036 -5.471 8.751 1.00 1.00 C ATOM 7 CD GLU A 1 0.875 -6.276 7.766 1.00 1.00 C ATOM 8 OE1 GLU A 1 0.306 -6.793 6.818 1.00 1.00 O ATOM 9 OE2 GLU A 1 2.073 -6.366 7.974 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.683 -4.806 7.756 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.275 -4.444 9.306 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.660 -3.205 8.322 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.269 -5.035 10.064 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.817 -6.066 7.811 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.199 -4.525 7.250 1.00 1.00 H new ATOM 0 HG2 GLU A 1 0.554 -4.548 9.013 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -0.097 -6.035 9.674 1.00 1.00 H new ATOM 18 N LEU A 2 -0.753 -3.079 10.564 1.00 1.00 N ATOM 19 CA LEU A 2 -0.103 -1.854 11.009 1.00 1.00 C ATOM 20 C LEU A 2 0.897 -1.366 9.965 1.00 1.00 C ATOM 21 O LEU A 2 0.967 -0.174 9.670 1.00 1.00 O ATOM 22 CB LEU A 2 0.621 -2.101 12.334 1.00 1.00 C ATOM 23 CG LEU A 2 -0.397 -2.261 13.471 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.188 -3.568 13.302 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.347 -2.281 14.813 1.00 1.00 C ATOM 0 H LEU A 2 -0.522 -3.907 11.113 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.867 -1.089 11.148 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.237 -2.997 12.259 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.292 -1.270 12.551 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.095 -1.424 13.445 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.906 -3.667 14.116 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.719 -3.551 12.350 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.501 -4.414 13.319 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.371 -2.394 15.625 1.00 1.00 H new ATOM 0 HD22 LEU A 2 1.047 -3.116 14.828 1.00 1.00 H new ATOM 0 HD23 LEU A 2 0.894 -1.347 14.940 1.00 1.00 H new ATOM 37 N TYR A 3 1.664 -2.299 9.404 1.00 1.00 N ATOM 38 CA TYR A 3 2.656 -1.960 8.386 1.00 1.00 C ATOM 39 C TYR A 3 2.050 -2.056 6.991 1.00 1.00 C ATOM 40 O TYR A 3 1.864 -3.152 6.460 1.00 1.00 O ATOM 41 CB TYR A 3 3.848 -2.915 8.486 1.00 1.00 C ATOM 42 CG TYR A 3 4.562 -2.701 9.800 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.473 -1.646 9.939 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.315 -3.558 10.881 1.00 1.00 C ATOM 45 CE1 TYR A 3 6.135 -1.448 11.155 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.979 -3.360 12.097 1.00 1.00 C ATOM 47 CZ TYR A 3 5.889 -2.305 12.235 1.00 1.00 C ATOM 48 OH TYR A 3 6.545 -2.112 13.434 1.00 1.00 O ATOM 0 H TYR A 3 1.618 -3.291 9.636 1.00 1.00 H new ATOM 0 HA TYR A 3 2.988 -0.936 8.557 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.507 -3.947 8.410 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.534 -2.744 7.656 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.664 -0.985 9.107 1.00 1.00 H new ATOM 0 HD2 TYR A 3 3.612 -4.371 10.776 1.00 1.00 H new ATOM 0 HE1 TYR A 3 6.836 -0.634 11.261 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.789 -4.021 12.929 1.00 1.00 H new ATOM 0 HH TYR A 3 6.258 -2.793 14.077 1.00 1.00 H new ATOM 58 N GLU A 4 1.748 -0.904 6.391 1.00 1.00 N ATOM 59 CA GLU A 4 1.170 -0.874 5.046 1.00 1.00 C ATOM 60 C GLU A 4 2.255 -0.594 4.010 1.00 1.00 C ATOM 61 O GLU A 4 3.099 0.283 4.200 1.00 1.00 O ATOM 62 CB GLU A 4 0.075 0.198 4.968 1.00 1.00 C ATOM 63 CG GLU A 4 0.674 1.586 5.218 1.00 1.00 C ATOM 64 CD GLU A 4 -0.436 2.633 5.225 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.558 2.281 4.899 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.149 3.768 5.566 1.00 1.00 O ATOM 0 H GLU A 4 1.892 0.014 6.811 1.00 1.00 H new ATOM 0 HA GLU A 4 0.727 -1.847 4.833 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.402 0.171 3.988 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.700 -0.010 5.705 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.204 1.598 6.171 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.404 1.822 4.444 1.00 1.00 H new ATOM 73 N ASN A 5 2.239 -1.355 2.915 1.00 1.00 N ATOM 74 CA ASN A 5 3.228 -1.192 1.849 1.00 1.00 C ATOM 75 C ASN A 5 2.627 -0.345 0.714 1.00 1.00 C ATOM 76 O ASN A 5 1.412 -0.255 0.585 1.00 1.00 O ATOM 77 CB ASN A 5 3.662 -2.581 1.360 1.00 1.00 C ATOM 78 CG ASN A 5 5.070 -2.550 0.756 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.727 -1.424 0.677 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 5.584 -3.589 0.339 1.00 1.00 N flip ATOM 0 H ASN A 5 1.553 -2.090 2.743 1.00 1.00 H new ATOM 0 HA ASN A 5 4.110 -0.668 2.218 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.637 -3.285 2.192 1.00 1.00 H new ATOM 0 HB3 ASN A 5 2.953 -2.943 0.615 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.074 -4.470 0.399 1.00 1.00 H new ATOM 0 HD22 ASN A 5 6.520 -3.568 -0.066 1.00 1.00 H new ATOM 87 N LYS A 6 3.482 0.314 -0.068 1.00 1.00 N ATOM 88 CA LYS A 6 3.022 1.202 -1.151 1.00 1.00 C ATOM 89 C LYS A 6 2.748 0.514 -2.508 1.00 1.00 C ATOM 90 O LYS A 6 1.977 1.040 -3.300 1.00 1.00 O ATOM 91 CB LYS A 6 4.063 2.299 -1.359 1.00 1.00 C ATOM 92 CG LYS A 6 4.372 2.975 -0.016 1.00 1.00 C ATOM 93 CD LYS A 6 4.942 4.369 -0.266 1.00 1.00 C ATOM 94 CE LYS A 6 5.251 5.046 1.071 1.00 1.00 C ATOM 95 NZ LYS A 6 6.244 4.228 1.825 1.00 1.00 N ATOM 0 H LYS A 6 4.496 0.254 0.023 1.00 1.00 H new ATOM 0 HA LYS A 6 2.058 1.590 -0.821 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.974 1.875 -1.783 1.00 1.00 H new ATOM 0 HB3 LYS A 6 3.693 3.036 -2.072 1.00 1.00 H new ATOM 0 HG2 LYS A 6 3.466 3.044 0.585 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.085 2.375 0.549 1.00 1.00 H new ATOM 0 HD2 LYS A 6 5.848 4.300 -0.868 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.229 4.968 -0.832 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.644 6.048 0.901 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.337 5.157 1.655 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 6.958 4.853 2.249 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 5.758 3.698 2.576 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 6.709 3.561 1.176 1.00 1.00 H new ATOM 109 N PRO A 7 3.352 -0.613 -2.809 1.00 1.00 N ATOM 110 CA PRO A 7 3.172 -1.332 -4.094 1.00 1.00 C ATOM 111 C PRO A 7 2.069 -2.365 -3.979 1.00 1.00 C ATOM 112 O PRO A 7 1.670 -2.999 -4.956 1.00 1.00 O ATOM 113 CB PRO A 7 4.521 -1.976 -4.292 1.00 1.00 C ATOM 114 CG PRO A 7 4.954 -2.343 -2.906 1.00 1.00 C ATOM 115 CD PRO A 7 4.240 -1.359 -1.954 1.00 1.00 C ATOM 0 HA PRO A 7 2.876 -0.692 -4.925 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.454 -2.854 -4.935 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.226 -1.290 -4.762 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.684 -3.373 -2.674 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.037 -2.267 -2.804 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.690 -1.888 -1.175 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.952 -0.704 -1.453 1.00 1.00 H new ATOM 123 N ARG A 8 1.530 -2.451 -2.767 1.00 1.00 N ATOM 124 CA ARG A 8 0.401 -3.319 -2.478 1.00 1.00 C ATOM 125 C ARG A 8 -0.805 -2.395 -2.394 1.00 1.00 C ATOM 126 O ARG A 8 -1.908 -2.722 -2.831 1.00 1.00 O ATOM 127 CB ARG A 8 0.627 -4.099 -1.146 1.00 1.00 C ATOM 128 CG ARG A 8 -0.120 -3.453 0.038 1.00 1.00 C ATOM 129 CD ARG A 8 0.182 -4.220 1.328 1.00 1.00 C ATOM 130 NE ARG A 8 -0.590 -3.660 2.431 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.435 -4.099 3.676 1.00 1.00 C ATOM 132 NH1 ARG A 8 0.432 -5.040 3.933 1.00 1.00 N ATOM 133 NH2 ARG A 8 -1.151 -3.588 4.639 1.00 1.00 N ATOM 0 H ARG A 8 1.864 -1.922 -1.962 1.00 1.00 H new ATOM 0 HA ARG A 8 0.261 -4.080 -3.245 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.291 -5.129 -1.268 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.694 -4.136 -0.924 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.183 -2.411 0.145 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.193 -3.455 -0.153 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -0.063 -5.274 1.200 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.247 -4.165 1.553 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.263 -2.916 2.243 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.991 -5.439 3.178 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.551 -5.377 4.888 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.828 -2.853 4.436 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.034 -3.924 5.595 1.00 1.00 H new ATOM 147 N ARG A 9 -0.543 -1.213 -1.818 1.00 1.00 N ATOM 148 CA ARG A 9 -1.554 -0.172 -1.643 1.00 1.00 C ATOM 149 C ARG A 9 -1.156 1.147 -2.361 1.00 1.00 C ATOM 150 O ARG A 9 -1.335 2.237 -1.816 1.00 1.00 O ATOM 151 CB ARG A 9 -1.737 0.053 -0.125 1.00 1.00 C ATOM 152 CG ARG A 9 -3.007 -0.648 0.379 1.00 1.00 C ATOM 153 CD ARG A 9 -3.029 -0.620 1.908 1.00 1.00 C ATOM 154 NE ARG A 9 -4.289 -1.164 2.406 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.464 -2.474 2.555 1.00 1.00 C ATOM 156 NH1 ARG A 9 -3.495 -3.298 2.265 1.00 1.00 N ATOM 157 NH2 ARG A 9 -5.604 -2.936 2.992 1.00 1.00 N ATOM 0 H ARG A 9 0.378 -0.956 -1.462 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.493 -0.492 -2.096 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.868 -0.328 0.411 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.798 1.121 0.085 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.892 -0.151 -0.018 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -3.033 -1.678 0.023 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.194 -1.200 2.301 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.901 0.403 2.262 1.00 1.00 H new ATOM 0 HE ARG A 9 -5.049 -0.527 2.644 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.604 -2.937 1.924 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -3.629 -4.303 2.379 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -6.362 -2.292 3.220 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.737 -3.941 3.106 1.00 1.00 H new ATOM 171 N PRO A 10 -0.619 1.077 -3.554 1.00 1.00 N ATOM 172 CA PRO A 10 -0.190 2.286 -4.320 1.00 1.00 C ATOM 173 C PRO A 10 -1.377 3.173 -4.693 1.00 1.00 C ATOM 174 O PRO A 10 -2.465 2.679 -4.984 1.00 1.00 O ATOM 175 CB PRO A 10 0.510 1.713 -5.573 1.00 1.00 C ATOM 176 CG PRO A 10 -0.013 0.319 -5.708 1.00 1.00 C ATOM 177 CD PRO A 10 -0.366 -0.149 -4.298 1.00 1.00 C ATOM 0 HA PRO A 10 0.467 2.931 -3.737 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.282 2.307 -6.458 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.594 1.718 -5.456 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.889 0.294 -6.356 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.735 -0.334 -6.158 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.243 -0.797 -4.304 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.450 -0.720 -3.855 1.00 1.00 H new ATOM 185 N TYR A 11 -1.155 4.482 -4.693 1.00 1.00 N ATOM 186 CA TYR A 11 -2.213 5.421 -5.043 1.00 1.00 C ATOM 187 C TYR A 11 -2.545 5.284 -6.522 1.00 1.00 C ATOM 188 O TYR A 11 -3.553 5.807 -7.001 1.00 1.00 O ATOM 189 CB TYR A 11 -1.761 6.853 -4.749 1.00 1.00 C ATOM 190 CG TYR A 11 -1.330 6.959 -3.304 1.00 1.00 C ATOM 191 CD1 TYR A 11 -2.290 7.064 -2.291 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.033 6.955 -2.978 1.00 1.00 C ATOM 193 CE1 TYR A 11 -1.887 7.164 -0.953 1.00 1.00 C ATOM 194 CE2 TYR A 11 0.435 7.054 -1.641 1.00 1.00 C ATOM 195 CZ TYR A 11 -0.525 7.157 -0.627 1.00 1.00 C ATOM 196 OH TYR A 11 -0.130 7.256 0.691 1.00 1.00 O ATOM 0 H TYR A 11 -0.262 4.914 -4.457 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.099 5.199 -4.448 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.936 7.128 -5.407 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.574 7.551 -4.949 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.341 7.068 -2.541 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.774 6.875 -3.759 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.628 7.247 -0.172 1.00 1.00 H new ATOM 0 HE2 TYR A 11 1.486 7.051 -1.391 1.00 1.00 H new ATOM 0 HH TYR A 11 0.848 7.235 0.742 1.00 1.00 H new ATOM 206 N ILE A 12 -1.684 4.573 -7.241 1.00 1.00 N ATOM 207 CA ILE A 12 -1.872 4.356 -8.669 1.00 1.00 C ATOM 208 C ILE A 12 -3.150 3.554 -8.912 1.00 1.00 C ATOM 209 O ILE A 12 -3.929 3.867 -9.813 1.00 1.00 O ATOM 210 CB ILE A 12 -0.664 3.600 -9.233 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.574 4.494 -9.147 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.914 3.246 -10.702 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.828 3.662 -9.418 1.00 1.00 C ATOM 0 H ILE A 12 -0.847 4.136 -6.856 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.962 5.319 -9.171 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.511 2.688 -8.657 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.500 5.305 -9.871 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.636 4.953 -8.160 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.052 2.709 -11.098 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.801 2.617 -10.779 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.067 4.160 -11.276 1.00 1.00 H new ATOM 0 HD11 ILE A 12 2.709 4.301 -9.356 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.904 2.866 -8.677 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.766 3.225 -10.414 1.00 1.00 H new ATOM 225 N LEU A 13 -3.359 2.519 -8.100 1.00 1.00 N ATOM 226 CA LEU A 13 -4.545 1.680 -8.231 1.00 1.00 C ATOM 227 C LEU A 13 -5.750 2.386 -7.608 1.00 1.00 C ATOM 228 O LEU A 13 -6.716 2.606 -8.320 1.00 1.00 O ATOM 229 CB LEU A 13 -4.314 0.327 -7.526 1.00 1.00 C ATOM 230 CG LEU A 13 -3.580 -0.670 -8.449 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.534 -1.226 -9.521 1.00 1.00 C ATOM 232 CD2 LEU A 13 -2.387 0.013 -9.127 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.687 2.694 -6.431 1.00 1.00 O ATOM 0 H LEU A 13 -2.726 2.244 -7.349 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.739 1.503 -9.289 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -3.731 0.483 -6.619 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.272 -0.094 -7.221 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.221 -1.497 -7.836 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.995 -1.926 -10.160 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.364 -1.741 -9.037 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.919 -0.405 -10.126 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -1.879 -0.701 -9.775 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.740 0.855 -9.722 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.693 0.371 -8.367 1.00 1.00 H new TER 245 LEU A 13