USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ -117:sc= 0.104 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc=-0.00588 X(o=-0.0059,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.888 -6.462 3.482 1.00 0.00 N ATOM 2 CA GLY A 1 -28.951 -6.353 4.619 1.00 0.00 C ATOM 3 C GLY A 1 -27.849 -5.394 4.300 1.00 0.00 C ATOM 4 O GLY A 1 -27.623 -5.085 3.143 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.828 -6.125 3.773 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.542 -5.883 2.690 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.955 -7.455 3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.486 -6.019 5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.533 -7.333 4.848 1.00 0.00 H new ATOM 10 N GLU A 2 -27.171 -4.939 5.324 1.00 0.00 N ATOM 11 CA GLU A 2 -26.045 -3.966 5.135 1.00 0.00 C ATOM 12 C GLU A 2 -24.694 -4.591 4.763 1.00 0.00 C ATOM 13 O GLU A 2 -23.842 -3.902 4.235 1.00 0.00 O ATOM 14 CB GLU A 2 -25.857 -3.152 6.420 1.00 0.00 C ATOM 15 CG GLU A 2 -27.215 -2.575 6.929 1.00 0.00 C ATOM 16 CD GLU A 2 -27.535 -3.105 8.346 1.00 0.00 C ATOM 17 OE1 GLU A 2 -26.709 -2.866 9.216 1.00 0.00 O ATOM 18 OE2 GLU A 2 -28.585 -3.716 8.478 1.00 0.00 O ATOM 0 H GLU A 2 -27.350 -5.201 6.293 1.00 0.00 H new ATOM 0 HA GLU A 2 -26.342 -3.349 4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.415 -3.783 7.191 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.158 -2.336 6.237 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -27.171 -1.486 6.944 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -28.014 -2.852 6.242 1.00 0.00 H new ATOM 59 N TYR A 5 -23.602 -3.752 1.242 1.00 0.00 N ATOM 60 CA TYR A 5 -23.127 -2.359 0.975 1.00 0.00 C ATOM 61 C TYR A 5 -21.687 -2.137 1.467 1.00 0.00 C ATOM 62 O TYR A 5 -21.082 -1.141 1.125 1.00 0.00 O ATOM 63 CB TYR A 5 -24.063 -1.342 1.683 1.00 0.00 C ATOM 64 CG TYR A 5 -23.772 0.083 1.149 1.00 0.00 C ATOM 65 CD1 TYR A 5 -23.914 0.368 -0.199 1.00 0.00 C ATOM 66 CD2 TYR A 5 -23.358 1.097 1.997 1.00 0.00 C ATOM 67 CE1 TYR A 5 -23.652 1.631 -0.686 1.00 0.00 C ATOM 68 CE2 TYR A 5 -23.097 2.362 1.507 1.00 0.00 C ATOM 69 CZ TYR A 5 -23.242 2.635 0.164 1.00 0.00 C ATOM 70 OH TYR A 5 -22.982 3.899 -0.324 1.00 0.00 O ATOM 0 HA TYR A 5 -23.145 -2.210 -0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -25.106 -1.604 1.503 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.907 -1.377 2.761 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -24.234 -0.409 -0.877 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -23.238 0.897 3.051 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -23.769 1.835 -1.740 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -22.777 3.143 2.181 1.00 0.00 H new ATOM 0 HH TYR A 5 -22.705 4.483 0.412 1.00 0.00 H new ATOM 80 N GLN A 6 -21.182 -3.063 2.246 1.00 0.00 N ATOM 81 CA GLN A 6 -19.789 -2.942 2.780 1.00 0.00 C ATOM 82 C GLN A 6 -18.763 -3.554 1.814 1.00 0.00 C ATOM 83 O GLN A 6 -17.741 -2.954 1.536 1.00 0.00 O ATOM 84 CB GLN A 6 -19.734 -3.656 4.155 1.00 0.00 C ATOM 85 CG GLN A 6 -18.947 -2.798 5.171 1.00 0.00 C ATOM 86 CD GLN A 6 -19.003 -3.476 6.547 1.00 0.00 C ATOM 87 OE1 GLN A 6 -17.998 -3.882 7.095 1.00 0.00 O ATOM 88 NE2 GLN A 6 -20.158 -3.622 7.139 1.00 0.00 N ATOM 0 H GLN A 6 -21.680 -3.904 2.537 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.534 -1.888 2.891 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.745 -3.832 4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.260 -4.632 4.048 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.912 -2.687 4.848 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -19.373 -1.796 5.227 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -21.008 -3.285 6.688 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -20.210 -4.073 8.052 1.00 0.00 H new ATOM 97 N LYS A 7 -19.074 -4.733 1.332 1.00 0.00 N ATOM 98 CA LYS A 7 -18.157 -5.438 0.380 1.00 0.00 C ATOM 99 C LYS A 7 -18.042 -4.629 -0.915 1.00 0.00 C ATOM 100 O LYS A 7 -16.953 -4.411 -1.412 1.00 0.00 O ATOM 101 CB LYS A 7 -18.726 -6.858 0.083 1.00 0.00 C ATOM 102 CG LYS A 7 -17.630 -7.932 0.319 1.00 0.00 C ATOM 103 CD LYS A 7 -17.945 -9.224 -0.498 1.00 0.00 C ATOM 104 CE LYS A 7 -16.743 -9.615 -1.401 1.00 0.00 C ATOM 105 NZ LYS A 7 -17.189 -9.819 -2.809 1.00 0.00 N ATOM 0 H LYS A 7 -19.929 -5.241 1.558 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.165 -5.534 0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.584 -7.056 0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.080 -6.908 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.657 -7.538 0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.570 -8.172 1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -18.175 -10.043 0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -18.830 -9.063 -1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.984 -8.834 -1.364 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.280 -10.527 -1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.372 -10.080 -3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.897 -10.580 -2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.610 -8.939 -3.171 1.00 0.00 H new ATOM 119 N MET A 8 -19.175 -4.208 -1.419 1.00 0.00 N ATOM 120 CA MET A 8 -19.176 -3.406 -2.676 1.00 0.00 C ATOM 121 C MET A 8 -18.431 -2.077 -2.432 1.00 0.00 C ATOM 122 O MET A 8 -17.840 -1.534 -3.345 1.00 0.00 O ATOM 123 CB MET A 8 -20.655 -3.173 -3.103 1.00 0.00 C ATOM 124 CG MET A 8 -21.419 -2.311 -2.090 1.00 0.00 C ATOM 125 SD MET A 8 -21.287 -0.515 -2.274 1.00 0.00 S ATOM 126 CE MET A 8 -22.560 -0.279 -3.541 1.00 0.00 C ATOM 0 H MET A 8 -20.095 -4.385 -1.015 1.00 0.00 H new ATOM 0 HA MET A 8 -18.660 -3.930 -3.481 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.678 -2.690 -4.080 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.156 -4.135 -3.211 1.00 0.00 H new ATOM 0 HG2 MET A 8 -22.474 -2.580 -2.143 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.073 -2.575 -1.091 1.00 0.00 H new ATOM 0 HE1 MET A 8 -22.631 0.779 -3.793 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.296 -0.847 -4.433 1.00 0.00 H new ATOM 0 HE3 MET A 8 -23.521 -0.627 -3.161 1.00 0.00 H new ATOM 136 N LEU A 9 -18.480 -1.601 -1.207 1.00 0.00 N ATOM 137 CA LEU A 9 -17.789 -0.325 -0.853 1.00 0.00 C ATOM 138 C LEU A 9 -16.273 -0.484 -0.934 1.00 0.00 C ATOM 139 O LEU A 9 -15.582 0.418 -1.366 1.00 0.00 O ATOM 140 CB LEU A 9 -18.163 0.097 0.577 1.00 0.00 C ATOM 141 CG LEU A 9 -18.894 1.455 0.553 1.00 0.00 C ATOM 142 CD1 LEU A 9 -19.026 1.923 2.006 1.00 0.00 C ATOM 143 CD2 LEU A 9 -18.073 2.529 -0.242 1.00 0.00 C ATOM 0 H LEU A 9 -18.974 -2.048 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.108 0.436 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -18.801 -0.660 1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -17.265 0.169 1.190 1.00 0.00 H new ATOM 0 HG LEU A 9 -19.863 1.338 0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -19.540 2.884 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -19.598 1.189 2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -18.034 2.029 2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -18.614 3.475 -0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -17.101 2.667 0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.933 2.193 -1.269 1.00 0.00 H new ATOM 172 N ASN A 11 -14.766 -1.934 -2.900 1.00 0.00 N ATOM 173 CA ASN A 11 -14.475 -1.834 -4.359 1.00 0.00 C ATOM 174 C ASN A 11 -14.777 -0.414 -4.874 1.00 0.00 C ATOM 175 O ASN A 11 -14.125 0.059 -5.783 1.00 0.00 O ATOM 176 CB ASN A 11 -15.339 -2.870 -5.093 1.00 0.00 C ATOM 177 CG ASN A 11 -14.629 -3.279 -6.386 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.774 -4.143 -6.399 1.00 0.00 O ATOM 179 ND2 ASN A 11 -14.959 -2.675 -7.493 1.00 0.00 N ATOM 0 HA ASN A 11 -13.419 -2.033 -4.543 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.502 -3.742 -4.460 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.320 -2.452 -5.318 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -14.500 -2.928 -8.368 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.676 -1.950 -7.484 1.00 0.00 H new ATOM 186 N LEU A 12 -15.754 0.232 -4.288 1.00 0.00 N ATOM 187 CA LEU A 12 -16.122 1.618 -4.717 1.00 0.00 C ATOM 188 C LEU A 12 -14.996 2.583 -4.314 1.00 0.00 C ATOM 189 O LEU A 12 -14.393 3.215 -5.159 1.00 0.00 O ATOM 190 CB LEU A 12 -17.469 1.996 -4.039 1.00 0.00 C ATOM 191 CG LEU A 12 -18.604 2.128 -5.093 1.00 0.00 C ATOM 192 CD1 LEU A 12 -19.968 2.206 -4.368 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.416 3.427 -5.908 1.00 0.00 C ATOM 0 H LEU A 12 -16.317 -0.144 -3.525 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.245 1.678 -5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.736 1.237 -3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.358 2.936 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.572 1.264 -5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.767 2.299 -5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -20.120 1.301 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.980 3.074 -3.708 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.215 3.513 -6.645 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.447 4.285 -5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.453 3.400 -6.418 1.00 0.00 H new ATOM 205 N ARG A 13 -14.745 2.661 -3.030 1.00 0.00 N ATOM 206 CA ARG A 13 -13.667 3.569 -2.515 1.00 0.00 C ATOM 207 C ARG A 13 -12.275 3.065 -2.893 1.00 0.00 C ATOM 208 O ARG A 13 -11.310 3.779 -2.696 1.00 0.00 O ATOM 209 CB ARG A 13 -13.749 3.670 -0.977 1.00 0.00 C ATOM 210 CG ARG A 13 -12.851 4.841 -0.454 1.00 0.00 C ATOM 211 CD ARG A 13 -13.353 5.248 0.945 1.00 0.00 C ATOM 212 NE ARG A 13 -13.923 6.658 1.086 1.00 0.00 N ATOM 213 CZ ARG A 13 -15.120 6.506 0.544 1.00 0.00 C ATOM 214 NH1 ARG A 13 -15.315 6.238 -0.728 1.00 0.00 N ATOM 215 NH2 ARG A 13 -16.155 6.631 1.338 1.00 0.00 N ATOM 0 H ARG A 13 -15.241 2.133 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.824 4.546 -2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.783 3.833 -0.672 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.429 2.730 -0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.808 4.528 -0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.898 5.690 -1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.122 4.538 1.250 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.526 5.144 1.647 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.496 7.492 1.489 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.518 6.136 -1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.264 6.132 -1.087 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.017 6.837 2.327 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.099 6.523 0.967 1.00 0.00 H new ATOM 246 N ALA A 15 -10.896 3.142 -5.386 1.00 0.00 N ATOM 247 CA ALA A 15 -10.309 4.167 -6.301 1.00 0.00 C ATOM 248 C ALA A 15 -9.630 5.295 -5.510 1.00 0.00 C ATOM 249 O ALA A 15 -8.583 5.778 -5.896 1.00 0.00 O ATOM 250 CB ALA A 15 -11.435 4.731 -7.180 1.00 0.00 C ATOM 0 HA ALA A 15 -9.544 3.702 -6.922 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.027 5.482 -7.856 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.882 3.924 -7.761 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.196 5.187 -6.548 1.00 0.00 H new ATOM 256 N GLU A 16 -10.250 5.678 -4.423 1.00 0.00 N ATOM 257 CA GLU A 16 -9.694 6.767 -3.565 1.00 0.00 C ATOM 258 C GLU A 16 -8.456 6.311 -2.780 1.00 0.00 C ATOM 259 O GLU A 16 -7.531 7.079 -2.587 1.00 0.00 O ATOM 260 CB GLU A 16 -10.803 7.221 -2.602 1.00 0.00 C ATOM 261 CG GLU A 16 -10.732 8.754 -2.396 1.00 0.00 C ATOM 262 CD GLU A 16 -11.805 9.257 -1.396 1.00 0.00 C ATOM 263 OE1 GLU A 16 -12.746 8.528 -1.112 1.00 0.00 O ATOM 264 OE2 GLU A 16 -11.615 10.382 -0.962 1.00 0.00 O ATOM 0 H GLU A 16 -11.127 5.278 -4.090 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.370 7.591 -4.200 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.779 6.944 -3.002 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.695 6.712 -1.644 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.741 9.025 -2.031 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.867 9.255 -3.355 1.00 0.00 H new ATOM 271 N VAL A 17 -8.483 5.074 -2.352 1.00 0.00 N ATOM 272 CA VAL A 17 -7.349 4.490 -1.575 1.00 0.00 C ATOM 273 C VAL A 17 -6.010 4.659 -2.326 1.00 0.00 C ATOM 274 O VAL A 17 -4.961 4.758 -1.717 1.00 0.00 O ATOM 275 CB VAL A 17 -7.656 2.987 -1.324 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.504 2.320 -0.526 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.963 2.849 -0.496 1.00 0.00 C ATOM 0 H VAL A 17 -9.259 4.432 -2.512 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.248 5.015 -0.625 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.763 2.497 -2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.738 1.268 -0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.575 2.401 -1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.389 2.822 0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -9.174 1.794 -0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.843 3.357 0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.790 3.299 -1.044 1.00 0.00 H new