USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ 140:sc= 0.311 (180deg=-2.16!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.711) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.703 -3.872 9.368 1.00 1.00 N ATOM 2 CA GLU A 1 -2.707 -3.436 8.350 1.00 1.00 C ATOM 3 C GLU A 1 -1.522 -2.779 9.051 1.00 1.00 C ATOM 4 O GLU A 1 -1.270 -1.587 8.879 1.00 1.00 O ATOM 5 CB GLU A 1 -3.362 -2.442 7.382 1.00 1.00 C ATOM 6 CG GLU A 1 -4.070 -1.314 8.164 1.00 1.00 C ATOM 7 CD GLU A 1 -5.535 -1.670 8.422 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.789 -2.785 8.845 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.379 -0.820 8.192 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.663 -3.679 9.019 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.596 -4.892 9.544 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.546 -3.350 10.254 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.356 -4.301 7.787 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.606 -2.016 6.722 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.082 -2.962 6.749 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.559 -1.146 9.112 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.011 -0.382 7.601 1.00 1.00 H new ATOM 18 N LEU A 2 -0.797 -3.566 9.839 1.00 1.00 N ATOM 19 CA LEU A 2 0.361 -3.047 10.559 1.00 1.00 C ATOM 20 C LEU A 2 1.460 -2.655 9.578 1.00 1.00 C ATOM 21 O LEU A 2 2.106 -1.620 9.736 1.00 1.00 O ATOM 22 CB LEU A 2 0.894 -4.113 11.523 1.00 1.00 C ATOM 23 CG LEU A 2 -0.110 -4.352 12.661 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.314 -5.598 13.443 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.159 -3.137 13.610 1.00 1.00 C ATOM 0 H LEU A 2 -0.988 -4.556 9.995 1.00 1.00 H new ATOM 0 HA LEU A 2 0.056 -2.166 11.123 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.072 -5.044 10.984 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.852 -3.795 11.935 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.103 -4.495 12.235 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.392 -5.777 14.254 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.326 -6.460 12.776 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.311 -5.446 13.857 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.876 -3.328 14.408 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.828 -2.972 14.041 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.464 -2.252 13.052 1.00 1.00 H new ATOM 37 N TYR A 3 1.666 -3.490 8.562 1.00 1.00 N ATOM 38 CA TYR A 3 2.688 -3.225 7.551 1.00 1.00 C ATOM 39 C TYR A 3 2.100 -2.425 6.393 1.00 1.00 C ATOM 40 O TYR A 3 1.513 -2.992 5.470 1.00 1.00 O ATOM 41 CB TYR A 3 3.251 -4.546 7.022 1.00 1.00 C ATOM 42 CG TYR A 3 3.953 -5.279 8.139 1.00 1.00 C ATOM 43 CD1 TYR A 3 3.223 -6.103 9.005 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.335 -5.135 8.309 1.00 1.00 C ATOM 45 CE1 TYR A 3 3.877 -6.784 10.040 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.988 -5.815 9.344 1.00 1.00 C ATOM 47 CZ TYR A 3 5.260 -6.640 10.209 1.00 1.00 C ATOM 48 OH TYR A 3 5.903 -7.311 11.229 1.00 1.00 O ATOM 0 H TYR A 3 1.141 -4.353 8.417 1.00 1.00 H new ATOM 0 HA TYR A 3 3.487 -2.645 8.012 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.446 -5.161 6.619 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.946 -4.356 6.205 1.00 1.00 H new ATOM 0 HD1 TYR A 3 2.157 -6.213 8.875 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.898 -4.499 7.642 1.00 1.00 H new ATOM 0 HE1 TYR A 3 3.315 -7.420 10.708 1.00 1.00 H new ATOM 0 HE2 TYR A 3 7.054 -5.703 9.475 1.00 1.00 H new ATOM 0 HH TYR A 3 6.860 -7.102 11.205 1.00 1.00 H new ATOM 58 N GLU A 4 2.263 -1.106 6.444 1.00 1.00 N ATOM 59 CA GLU A 4 1.747 -0.234 5.390 1.00 1.00 C ATOM 60 C GLU A 4 2.782 -0.074 4.281 1.00 1.00 C ATOM 61 O GLU A 4 3.684 0.758 4.377 1.00 1.00 O ATOM 62 CB GLU A 4 1.405 1.139 5.972 1.00 1.00 C ATOM 63 CG GLU A 4 0.213 1.007 6.921 1.00 1.00 C ATOM 64 CD GLU A 4 -0.082 2.353 7.577 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.617 3.304 7.273 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.005 2.411 8.374 1.00 1.00 O ATOM 0 H GLU A 4 2.745 -0.618 7.199 1.00 1.00 H new ATOM 0 HA GLU A 4 0.847 -0.686 4.973 1.00 1.00 H new ATOM 0 HB2 GLU A 4 2.265 1.544 6.505 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.169 1.838 5.169 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.663 0.661 6.372 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.427 0.260 7.685 1.00 1.00 H new ATOM 73 N ASN A 5 2.646 -0.879 3.228 1.00 1.00 N ATOM 74 CA ASN A 5 3.570 -0.830 2.097 1.00 1.00 C ATOM 75 C ASN A 5 2.959 0.019 0.973 1.00 1.00 C ATOM 76 O ASN A 5 1.771 0.311 1.000 1.00 1.00 O ATOM 77 CB ASN A 5 3.856 -2.262 1.638 1.00 1.00 C ATOM 78 CG ASN A 5 4.490 -3.049 2.781 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.338 -2.521 3.502 1.00 1.00 O ATOM 80 ND2 ASN A 5 4.126 -4.283 2.993 1.00 1.00 N ATOM 0 H ASN A 5 1.904 -1.573 3.135 1.00 1.00 H new ATOM 0 HA ASN A 5 4.513 -0.365 2.385 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.932 -2.744 1.320 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.523 -2.252 0.776 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.544 -4.814 3.757 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.424 -4.718 2.394 1.00 1.00 H new ATOM 87 N LYS A 6 3.778 0.452 0.010 1.00 1.00 N ATOM 88 CA LYS A 6 3.290 1.309 -1.089 1.00 1.00 C ATOM 89 C LYS A 6 2.770 0.562 -2.348 1.00 1.00 C ATOM 90 O LYS A 6 2.185 1.205 -3.208 1.00 1.00 O ATOM 91 CB LYS A 6 4.395 2.292 -1.497 1.00 1.00 C ATOM 92 CG LYS A 6 5.666 1.538 -1.930 1.00 1.00 C ATOM 93 CD LYS A 6 5.470 0.872 -3.313 1.00 1.00 C ATOM 94 CE LYS A 6 6.797 0.858 -4.084 1.00 1.00 C ATOM 95 NZ LYS A 6 7.889 0.392 -3.184 1.00 1.00 N ATOM 0 H LYS A 6 4.772 0.230 -0.037 1.00 1.00 H new ATOM 0 HA LYS A 6 2.417 1.822 -0.684 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.044 2.922 -2.315 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.626 2.953 -0.662 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.507 2.230 -1.971 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.913 0.779 -1.188 1.00 1.00 H new ATOM 0 HD2 LYS A 6 5.103 -0.147 -3.186 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.715 1.414 -3.883 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.720 0.201 -4.950 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.022 1.856 -4.460 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.634 -0.064 -3.749 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 8.290 1.205 -2.675 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.507 -0.291 -2.499 1.00 1.00 H new ATOM 109 N PRO A 7 2.942 -0.739 -2.491 1.00 1.00 N ATOM 110 CA PRO A 7 2.461 -1.511 -3.665 1.00 1.00 C ATOM 111 C PRO A 7 1.152 -2.207 -3.342 1.00 1.00 C ATOM 112 O PRO A 7 0.500 -2.791 -4.207 1.00 1.00 O ATOM 113 CB PRO A 7 3.566 -2.515 -3.840 1.00 1.00 C ATOM 114 CG PRO A 7 3.911 -2.890 -2.434 1.00 1.00 C ATOM 115 CD PRO A 7 3.593 -1.647 -1.572 1.00 1.00 C ATOM 0 HA PRO A 7 2.265 -0.906 -4.550 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.238 -3.379 -4.418 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.420 -2.087 -4.364 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.329 -3.752 -2.106 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.963 -3.165 -2.350 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.944 -1.899 -0.733 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.499 -1.209 -1.154 1.00 1.00 H new ATOM 123 N ARG A 8 0.755 -2.065 -2.080 1.00 1.00 N ATOM 124 CA ARG A 8 -0.510 -2.596 -1.594 1.00 1.00 C ATOM 125 C ARG A 8 -1.427 -1.399 -1.427 1.00 1.00 C ATOM 126 O ARG A 8 -2.638 -1.470 -1.637 1.00 1.00 O ATOM 127 CB ARG A 8 -0.321 -3.345 -0.258 1.00 1.00 C ATOM 128 CG ARG A 8 -0.041 -2.376 0.894 1.00 1.00 C ATOM 129 CD ARG A 8 0.175 -3.178 2.177 1.00 1.00 C ATOM 130 NE ARG A 8 -1.058 -3.863 2.556 1.00 1.00 N ATOM 131 CZ ARG A 8 -1.108 -4.640 3.632 1.00 1.00 C ATOM 132 NH1 ARG A 8 -0.045 -4.801 4.372 1.00 1.00 N ATOM 133 NH2 ARG A 8 -2.220 -5.245 3.948 1.00 1.00 N ATOM 0 H ARG A 8 1.302 -1.579 -1.369 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.930 -3.321 -2.291 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.216 -3.927 -0.036 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.504 -4.051 -0.349 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.840 -1.774 0.674 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.876 -1.686 1.017 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.973 -3.905 2.030 1.00 1.00 H new ATOM 0 HD3 ARG A 8 0.493 -2.514 2.981 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.895 -3.743 1.985 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.825 -4.330 4.124 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -0.084 -5.398 5.198 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -3.050 -5.121 3.369 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -2.259 -5.842 4.774 1.00 1.00 H new ATOM 147 N ARG A 9 -0.787 -0.275 -1.078 1.00 1.00 N ATOM 148 CA ARG A 9 -1.463 1.006 -0.907 1.00 1.00 C ATOM 149 C ARG A 9 -0.888 2.072 -1.876 1.00 1.00 C ATOM 150 O ARG A 9 -0.652 3.214 -1.480 1.00 1.00 O ATOM 151 CB ARG A 9 -1.301 1.457 0.556 1.00 1.00 C ATOM 152 CG ARG A 9 -2.478 0.948 1.404 1.00 1.00 C ATOM 153 CD ARG A 9 -2.242 1.298 2.877 1.00 1.00 C ATOM 154 NE ARG A 9 -2.542 2.705 3.116 1.00 1.00 N ATOM 155 CZ ARG A 9 -2.789 3.157 4.342 1.00 1.00 C ATOM 156 NH1 ARG A 9 -2.759 2.339 5.357 1.00 1.00 N ATOM 157 NH2 ARG A 9 -3.061 4.420 4.529 1.00 1.00 N ATOM 0 H ARG A 9 0.218 -0.235 -0.907 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.521 0.891 -1.142 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.362 1.077 0.959 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.252 2.545 0.605 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.409 1.397 1.058 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.582 -0.131 1.289 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.869 0.672 3.512 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.207 1.089 3.146 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.563 3.354 2.329 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.546 1.352 5.211 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.948 2.686 6.297 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.084 5.060 3.735 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.251 4.767 5.469 1.00 1.00 H new ATOM 171 N PRO A 10 -0.659 1.729 -3.122 1.00 1.00 N ATOM 172 CA PRO A 10 -0.108 2.675 -4.131 1.00 1.00 C ATOM 173 C PRO A 10 -1.160 3.700 -4.532 1.00 1.00 C ATOM 174 O PRO A 10 -2.230 3.768 -3.929 1.00 1.00 O ATOM 175 CB PRO A 10 0.258 1.771 -5.327 1.00 1.00 C ATOM 176 CG PRO A 10 -0.662 0.604 -5.202 1.00 1.00 C ATOM 177 CD PRO A 10 -0.900 0.411 -3.703 1.00 1.00 C ATOM 0 HA PRO A 10 0.745 3.242 -3.758 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.116 2.289 -6.275 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.302 1.461 -5.286 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.600 0.789 -5.725 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.221 -0.289 -5.645 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.915 0.069 -3.503 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -0.224 -0.336 -3.287 1.00 1.00 H new ATOM 185 N TYR A 11 -0.873 4.466 -5.572 1.00 1.00 N ATOM 186 CA TYR A 11 -1.836 5.441 -6.050 1.00 1.00 C ATOM 187 C TYR A 11 -2.943 4.704 -6.794 1.00 1.00 C ATOM 188 O TYR A 11 -3.391 5.138 -7.855 1.00 1.00 O ATOM 189 CB TYR A 11 -1.157 6.442 -6.986 1.00 1.00 C ATOM 190 CG TYR A 11 -0.124 7.229 -6.217 1.00 1.00 C ATOM 191 CD1 TYR A 11 1.172 6.721 -6.064 1.00 1.00 C ATOM 192 CD2 TYR A 11 -0.460 8.468 -5.657 1.00 1.00 C ATOM 193 CE1 TYR A 11 2.131 7.450 -5.352 1.00 1.00 C ATOM 194 CE2 TYR A 11 0.499 9.197 -4.944 1.00 1.00 C ATOM 195 CZ TYR A 11 1.795 8.689 -4.791 1.00 1.00 C ATOM 196 OH TYR A 11 2.739 9.407 -4.088 1.00 1.00 O ATOM 0 H TYR A 11 0.003 4.433 -6.093 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.253 5.990 -5.206 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.685 5.917 -7.817 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.899 7.116 -7.415 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.432 5.766 -6.496 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.459 8.861 -5.775 1.00 1.00 H new ATOM 0 HE1 TYR A 11 3.130 7.057 -5.235 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.239 10.152 -4.512 1.00 1.00 H new ATOM 0 HH TYR A 11 2.342 10.243 -3.767 1.00 1.00 H new ATOM 206 N ILE A 12 -3.359 3.563 -6.232 1.00 1.00 N ATOM 207 CA ILE A 12 -4.393 2.736 -6.847 1.00 1.00 C ATOM 208 C ILE A 12 -4.168 2.675 -8.357 1.00 1.00 C ATOM 209 O ILE A 12 -5.083 2.814 -9.167 1.00 1.00 O ATOM 210 CB ILE A 12 -5.785 3.267 -6.463 1.00 1.00 C ATOM 211 CG1 ILE A 12 -6.880 2.330 -6.996 1.00 1.00 C ATOM 212 CG2 ILE A 12 -6.003 4.686 -7.009 1.00 1.00 C ATOM 213 CD1 ILE A 12 -8.184 2.576 -6.234 1.00 1.00 C ATOM 0 H ILE A 12 -2.993 3.195 -5.354 1.00 1.00 H new ATOM 0 HA ILE A 12 -4.335 1.713 -6.475 1.00 1.00 H new ATOM 0 HB ILE A 12 -5.842 3.303 -5.375 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -7.032 2.502 -8.062 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -6.571 1.291 -6.881 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -6.994 5.037 -6.723 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -5.248 5.355 -6.596 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -5.921 4.674 -8.096 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -8.959 1.910 -6.614 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -8.027 2.382 -5.173 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -8.496 3.611 -6.371 1.00 1.00 H new ATOM 225 N LEU A 13 -2.906 2.462 -8.710 1.00 1.00 N ATOM 226 CA LEU A 13 -2.490 2.378 -10.100 1.00 1.00 C ATOM 227 C LEU A 13 -2.852 1.012 -10.685 1.00 1.00 C ATOM 228 O LEU A 13 -2.303 0.027 -10.218 1.00 1.00 O ATOM 229 CB LEU A 13 -0.970 2.601 -10.165 1.00 1.00 C ATOM 230 CG LEU A 13 -0.542 3.141 -11.538 1.00 1.00 C ATOM 231 CD1 LEU A 13 -1.055 2.211 -12.645 1.00 1.00 C ATOM 232 CD2 LEU A 13 -1.082 4.571 -11.759 1.00 1.00 C ATOM 233 OXT LEU A 13 -3.672 0.974 -11.587 1.00 1.00 O ATOM 0 H LEU A 13 -2.146 2.343 -8.041 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.004 3.140 -10.687 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.670 3.302 -9.387 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -0.454 1.662 -9.964 1.00 1.00 H new ATOM 0 HG LEU A 13 0.547 3.177 -11.571 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -0.749 2.599 -13.617 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -0.638 1.214 -12.504 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -2.143 2.159 -12.602 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -0.766 4.932 -12.738 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.171 4.560 -11.710 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -0.691 5.231 -10.985 1.00 1.00 H new TER 245 LEU A 13