USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 6 ASN : amide:sc= -0.072 X(o=-0.072,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 2.128 -14.317 -15.586 1.00 0.00 N ATOM 60 CA GLU A 5 3.144 -13.364 -15.056 1.00 0.00 C ATOM 61 C GLU A 5 3.258 -12.161 -15.996 1.00 0.00 C ATOM 62 O GLU A 5 3.040 -11.033 -15.604 1.00 0.00 O ATOM 63 CB GLU A 5 4.501 -14.065 -14.960 1.00 0.00 C ATOM 64 CG GLU A 5 5.519 -13.116 -14.323 1.00 0.00 C ATOM 65 CD GLU A 5 6.738 -13.914 -13.856 1.00 0.00 C ATOM 66 OE1 GLU A 5 7.177 -14.775 -14.598 1.00 0.00 O ATOM 67 OE2 GLU A 5 7.210 -13.650 -12.762 1.00 0.00 O ATOM 0 HA GLU A 5 2.839 -13.024 -14.066 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.412 -14.974 -14.365 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.838 -14.366 -15.952 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.823 -12.355 -15.042 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.067 -12.594 -13.479 1.00 0.00 H new ATOM 74 N ASN A 6 3.598 -12.393 -17.234 1.00 0.00 N ATOM 75 CA ASN A 6 3.725 -11.261 -18.195 1.00 0.00 C ATOM 76 C ASN A 6 2.355 -10.610 -18.395 1.00 0.00 C ATOM 77 O ASN A 6 2.244 -9.513 -18.903 1.00 0.00 O ATOM 78 CB ASN A 6 4.241 -11.787 -19.535 1.00 0.00 C ATOM 79 CG ASN A 6 5.573 -11.117 -19.872 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.572 -11.783 -20.057 1.00 0.00 O ATOM 81 ND2 ASN A 6 5.631 -9.816 -19.959 1.00 0.00 N ATOM 0 H ASN A 6 3.793 -13.316 -17.621 1.00 0.00 H new ATOM 0 HA ASN A 6 4.425 -10.524 -17.801 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.368 -12.868 -19.488 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.513 -11.586 -20.321 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.515 -9.359 -20.182 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.792 -9.257 -19.804 1.00 0.00 H new ATOM 88 N TYR A 7 1.310 -11.283 -17.997 1.00 0.00 N ATOM 89 CA TYR A 7 -0.056 -10.712 -18.162 1.00 0.00 C ATOM 90 C TYR A 7 -0.244 -9.539 -17.196 1.00 0.00 C ATOM 91 O TYR A 7 -0.240 -8.390 -17.590 1.00 0.00 O ATOM 92 CB TYR A 7 -1.092 -11.800 -17.864 1.00 0.00 C ATOM 93 CG TYR A 7 -2.456 -11.177 -17.688 1.00 0.00 C ATOM 94 CD1 TYR A 7 -3.043 -10.468 -18.742 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.134 -11.312 -16.471 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.309 -9.893 -18.579 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.398 -10.738 -16.307 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.987 -10.028 -17.360 1.00 0.00 C ATOM 99 OH TYR A 7 -6.235 -9.461 -17.199 1.00 0.00 O ATOM 0 H TYR A 7 1.344 -12.206 -17.564 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.185 -10.355 -19.184 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.116 -12.524 -18.678 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.812 -12.344 -16.962 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.520 -10.364 -19.681 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.680 -11.860 -15.658 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.763 -9.346 -19.392 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.920 -10.842 -15.368 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.566 -9.649 -16.296 1.00 0.00 H new ATOM 109 N GLU A 8 -0.410 -9.820 -15.931 1.00 0.00 N ATOM 110 CA GLU A 8 -0.598 -8.721 -14.941 1.00 0.00 C ATOM 111 C GLU A 8 0.636 -7.817 -14.936 1.00 0.00 C ATOM 112 O GLU A 8 0.539 -6.618 -14.755 1.00 0.00 O ATOM 113 CB GLU A 8 -0.791 -9.323 -13.547 1.00 0.00 C ATOM 114 CG GLU A 8 -2.221 -9.066 -13.069 1.00 0.00 C ATOM 115 CD GLU A 8 -2.256 -9.065 -11.540 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.498 -8.312 -10.949 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.039 -9.817 -10.985 1.00 0.00 O ATOM 0 H GLU A 8 -0.423 -10.762 -15.541 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.475 -8.134 -15.213 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.593 -10.394 -13.572 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.079 -8.883 -12.848 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.577 -8.110 -13.452 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.889 -9.834 -13.458 1.00 0.00 H new ATOM 124 N LEU A 9 1.795 -8.382 -15.126 1.00 0.00 N ATOM 125 CA LEU A 9 3.039 -7.562 -15.126 1.00 0.00 C ATOM 126 C LEU A 9 2.994 -6.540 -16.267 1.00 0.00 C ATOM 127 O LEU A 9 3.648 -5.519 -16.220 1.00 0.00 O ATOM 128 CB LEU A 9 4.250 -8.479 -15.314 1.00 0.00 C ATOM 129 CG LEU A 9 5.528 -7.727 -14.937 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.440 -8.646 -14.124 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.252 -7.286 -16.210 1.00 0.00 C ATOM 0 H LEU A 9 1.935 -9.380 -15.282 1.00 0.00 H new ATOM 0 HA LEU A 9 3.119 -7.034 -14.176 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.144 -9.369 -14.694 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.306 -8.816 -16.349 1.00 0.00 H new ATOM 0 HG LEU A 9 5.272 -6.851 -14.341 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.350 -8.110 -13.855 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.924 -8.961 -13.217 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.697 -9.523 -14.719 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.163 -6.750 -15.943 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.508 -8.163 -16.805 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.602 -6.631 -16.790 1.00 0.00 H new ATOM 143 N TYR A 10 2.232 -6.807 -17.293 1.00 0.00 N ATOM 144 CA TYR A 10 2.158 -5.846 -18.429 1.00 0.00 C ATOM 145 C TYR A 10 1.210 -4.696 -18.082 1.00 0.00 C ATOM 146 O TYR A 10 1.607 -3.551 -18.004 1.00 0.00 O ATOM 147 CB TYR A 10 1.644 -6.569 -19.675 1.00 0.00 C ATOM 148 CG TYR A 10 1.603 -5.603 -20.836 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.742 -4.860 -21.169 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.426 -5.451 -21.578 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.705 -3.966 -22.244 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.389 -4.556 -22.654 1.00 0.00 C ATOM 153 CZ TYR A 10 1.527 -3.812 -22.986 1.00 0.00 C ATOM 154 OH TYR A 10 1.491 -2.929 -24.047 1.00 0.00 O ATOM 0 H TYR A 10 1.660 -7.646 -17.393 1.00 0.00 H new ATOM 0 HA TYR A 10 3.153 -5.444 -18.621 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.292 -7.413 -19.913 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.649 -6.974 -19.489 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.650 -4.977 -20.596 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.453 -6.024 -21.321 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.584 -3.395 -22.502 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.518 -4.440 -23.228 1.00 0.00 H new ATOM 0 HH TYR A 10 0.600 -2.944 -24.455 1.00 0.00 H new ATOM 164 N GLN A 11 -0.045 -4.991 -17.880 1.00 0.00 N ATOM 165 CA GLN A 11 -1.022 -3.916 -17.544 1.00 0.00 C ATOM 166 C GLN A 11 -0.439 -2.986 -16.478 1.00 0.00 C ATOM 167 O GLN A 11 -0.664 -1.793 -16.494 1.00 0.00 O ATOM 168 CB GLN A 11 -2.311 -4.549 -17.015 1.00 0.00 C ATOM 169 CG GLN A 11 -2.889 -5.491 -18.073 1.00 0.00 C ATOM 170 CD GLN A 11 -4.402 -5.289 -18.164 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.032 -4.876 -17.209 1.00 0.00 O ATOM 172 NE2 GLN A 11 -5.019 -5.563 -19.281 1.00 0.00 N ATOM 0 H GLN A 11 -0.437 -5.931 -17.933 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.235 -3.337 -18.442 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.108 -5.098 -16.096 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.036 -3.773 -16.769 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.427 -5.296 -19.041 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.664 -6.526 -17.815 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.492 -5.909 -20.083 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.028 -5.431 -19.352 1.00 0.00 H new ATOM 181 N VAL A 12 0.304 -3.521 -15.548 1.00 0.00 N ATOM 182 CA VAL A 12 0.890 -2.659 -14.480 1.00 0.00 C ATOM 183 C VAL A 12 2.038 -1.827 -15.057 1.00 0.00 C ATOM 184 O VAL A 12 2.211 -0.673 -14.715 1.00 0.00 O ATOM 185 CB VAL A 12 1.419 -3.541 -13.348 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.487 -4.487 -13.894 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.028 -2.657 -12.258 1.00 0.00 C ATOM 0 H VAL A 12 0.530 -4.513 -15.481 1.00 0.00 H new ATOM 0 HA VAL A 12 0.120 -1.991 -14.094 1.00 0.00 H new ATOM 0 HB VAL A 12 0.600 -4.125 -12.928 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.864 -5.115 -13.087 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.053 -5.116 -14.671 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.308 -3.906 -14.314 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.406 -3.284 -11.450 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.847 -2.074 -12.678 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.265 -1.983 -11.868 1.00 0.00 H new ATOM 197 N GLU A 13 2.827 -2.398 -15.926 1.00 0.00 N ATOM 198 CA GLU A 13 3.961 -1.632 -16.515 1.00 0.00 C ATOM 199 C GLU A 13 3.427 -0.388 -17.228 1.00 0.00 C ATOM 200 O GLU A 13 3.799 0.726 -16.916 1.00 0.00 O ATOM 201 CB GLU A 13 4.708 -2.513 -17.520 1.00 0.00 C ATOM 202 CG GLU A 13 5.967 -1.788 -17.999 1.00 0.00 C ATOM 203 CD GLU A 13 6.548 -2.519 -19.211 1.00 0.00 C ATOM 204 OE1 GLU A 13 5.812 -2.733 -20.159 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.722 -2.853 -19.169 1.00 0.00 O ATOM 0 H GLU A 13 2.735 -3.360 -16.253 1.00 0.00 H new ATOM 0 HA GLU A 13 4.642 -1.329 -15.719 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.976 -3.463 -17.058 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.063 -2.742 -18.368 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.728 -0.758 -18.263 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.704 -1.749 -17.197 1.00 0.00 H new