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= -0.188 X(o=-0.19,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 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 2.130 -14.569 -15.898 1.00 0.00 N ATOM 60 CA GLU A 5 3.057 -13.717 -15.100 1.00 0.00 C ATOM 61 C GLU A 5 3.280 -12.390 -15.828 1.00 0.00 C ATOM 62 O GLU A 5 3.173 -11.327 -15.247 1.00 0.00 O ATOM 63 CB GLU A 5 4.396 -14.439 -14.932 1.00 0.00 C ATOM 64 CG GLU A 5 4.636 -14.732 -13.451 1.00 0.00 C ATOM 65 CD GLU A 5 3.727 -15.877 -13.000 1.00 0.00 C ATOM 66 OE1 GLU A 5 2.523 -15.679 -12.980 1.00 0.00 O ATOM 67 OE2 GLU A 5 4.250 -16.934 -12.685 1.00 0.00 O ATOM 0 HA GLU A 5 2.623 -13.525 -14.119 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.394 -15.368 -15.502 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.205 -13.824 -15.328 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.680 -14.997 -13.287 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.437 -13.840 -12.857 1.00 0.00 H new ATOM 74 N ASN A 6 3.586 -12.441 -17.096 1.00 0.00 N ATOM 75 CA ASN A 6 3.812 -11.181 -17.859 1.00 0.00 C ATOM 76 C ASN A 6 2.467 -10.512 -18.143 1.00 0.00 C ATOM 77 O ASN A 6 2.401 -9.344 -18.478 1.00 0.00 O ATOM 78 CB ASN A 6 4.510 -11.507 -19.182 1.00 0.00 C ATOM 79 CG ASN A 6 5.204 -10.252 -19.715 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.400 -10.094 -19.564 1.00 0.00 O ATOM 81 ND2 ASN A 6 4.502 -9.347 -20.339 1.00 0.00 N ATOM 0 H ASN A 6 3.689 -13.300 -17.636 1.00 0.00 H new ATOM 0 HA ASN A 6 4.437 -10.506 -17.274 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.239 -12.304 -19.034 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.784 -11.870 -19.909 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.956 -8.508 -20.700 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.499 -9.478 -20.466 1.00 0.00 H new ATOM 88 N TYR A 7 1.393 -11.241 -18.010 1.00 0.00 N ATOM 89 CA TYR A 7 0.050 -10.651 -18.270 1.00 0.00 C ATOM 90 C TYR A 7 -0.197 -9.491 -17.300 1.00 0.00 C ATOM 91 O TYR A 7 -0.273 -8.345 -17.696 1.00 0.00 O ATOM 92 CB TYR A 7 -1.021 -11.729 -18.070 1.00 0.00 C ATOM 93 CG TYR A 7 -2.384 -11.087 -17.952 1.00 0.00 C ATOM 94 CD1 TYR A 7 -3.100 -10.745 -19.104 1.00 0.00 C ATOM 95 CD2 TYR A 7 -2.929 -10.833 -16.688 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.363 -10.151 -18.993 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.191 -10.238 -16.576 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.908 -9.897 -17.729 1.00 0.00 C ATOM 99 OH TYR A 7 -6.152 -9.311 -17.617 1.00 0.00 O ATOM 0 H TYR A 7 1.388 -12.222 -17.732 1.00 0.00 H new ATOM 0 HA TYR A 7 0.005 -10.278 -19.293 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.009 -12.425 -18.909 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.803 -12.308 -17.172 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.679 -10.939 -20.079 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.376 -11.096 -15.799 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.917 -9.889 -19.882 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.611 -10.042 -15.601 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.380 -9.207 -16.670 1.00 0.00 H new ATOM 109 N GLU A 8 -0.326 -9.780 -16.036 1.00 0.00 N ATOM 110 CA GLU A 8 -0.575 -8.697 -15.043 1.00 0.00 C ATOM 111 C GLU A 8 0.608 -7.726 -15.029 1.00 0.00 C ATOM 112 O GLU A 8 0.442 -6.534 -14.863 1.00 0.00 O ATOM 113 CB GLU A 8 -0.744 -9.312 -13.653 1.00 0.00 C ATOM 114 CG GLU A 8 -2.158 -9.039 -13.140 1.00 0.00 C ATOM 115 CD GLU A 8 -2.851 -10.364 -12.815 1.00 0.00 C ATOM 116 OE1 GLU A 8 -2.499 -11.359 -13.427 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.720 -10.359 -11.960 1.00 0.00 O ATOM 0 H GLU A 8 -0.270 -10.721 -15.646 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.481 -8.157 -15.318 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.563 -10.386 -13.695 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.010 -8.891 -12.966 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.118 -8.410 -12.251 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.729 -8.493 -13.891 1.00 0.00 H new ATOM 124 N LEU A 9 1.802 -8.225 -15.194 1.00 0.00 N ATOM 125 CA LEU A 9 2.993 -7.328 -15.184 1.00 0.00 C ATOM 126 C LEU A 9 2.907 -6.341 -16.351 1.00 0.00 C ATOM 127 O LEU A 9 3.502 -5.283 -16.325 1.00 0.00 O ATOM 128 CB LEU A 9 4.266 -8.167 -15.315 1.00 0.00 C ATOM 129 CG LEU A 9 4.988 -8.210 -13.967 1.00 0.00 C ATOM 130 CD1 LEU A 9 4.208 -9.098 -12.997 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.394 -8.781 -14.163 1.00 0.00 C ATOM 0 H LEU A 9 2.005 -9.215 -15.335 1.00 0.00 H new ATOM 0 HA LEU A 9 3.018 -6.774 -14.246 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.017 -9.178 -15.639 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.919 -7.740 -16.076 1.00 0.00 H new ATOM 0 HG LEU A 9 5.057 -7.202 -13.559 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.723 -9.128 -12.037 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.206 -8.693 -12.859 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.138 -10.107 -13.403 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.911 -8.813 -13.204 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.324 -9.789 -14.571 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.951 -8.148 -14.854 1.00 0.00 H new ATOM 143 N TYR A 10 2.173 -6.677 -17.377 1.00 0.00 N ATOM 144 CA TYR A 10 2.055 -5.752 -18.541 1.00 0.00 C ATOM 145 C TYR A 10 1.031 -4.660 -18.226 1.00 0.00 C ATOM 146 O TYR A 10 1.235 -3.500 -18.528 1.00 0.00 O ATOM 147 CB TYR A 10 1.601 -6.535 -19.774 1.00 0.00 C ATOM 148 CG TYR A 10 1.281 -5.572 -20.893 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.282 -5.181 -21.790 1.00 0.00 C ATOM 150 CD2 TYR A 10 -0.018 -5.069 -21.031 1.00 0.00 C ATOM 151 CE1 TYR A 10 1.985 -4.287 -22.825 1.00 0.00 C ATOM 152 CE2 TYR A 10 -0.316 -4.175 -22.068 1.00 0.00 C ATOM 153 CZ TYR A 10 0.686 -3.783 -22.963 1.00 0.00 C ATOM 154 OH TYR A 10 0.393 -2.902 -23.984 1.00 0.00 O ATOM 0 H TYR A 10 1.651 -7.549 -17.460 1.00 0.00 H new ATOM 0 HA TYR A 10 3.025 -5.295 -18.738 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.383 -7.226 -20.087 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.723 -7.135 -19.534 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.284 -5.569 -21.683 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.790 -5.370 -20.338 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.758 -3.986 -23.517 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.319 -3.789 -22.177 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.553 -2.650 -23.938 1.00 0.00 H new ATOM 164 N GLN A 11 -0.068 -5.020 -17.623 1.00 0.00 N ATOM 165 CA GLN A 11 -1.104 -4.000 -17.291 1.00 0.00 C ATOM 166 C GLN A 11 -0.524 -2.988 -16.300 1.00 0.00 C ATOM 167 O GLN A 11 -0.833 -1.814 -16.347 1.00 0.00 O ATOM 168 CB GLN A 11 -2.317 -4.690 -16.665 1.00 0.00 C ATOM 169 CG GLN A 11 -3.201 -5.272 -17.770 1.00 0.00 C ATOM 170 CD GLN A 11 -4.385 -4.338 -18.021 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.245 -4.189 -17.175 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.468 -3.699 -19.155 1.00 0.00 N ATOM 0 H GLN A 11 -0.294 -5.975 -17.346 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.410 -3.483 -18.201 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.990 -5.482 -15.991 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.886 -3.977 -16.067 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.622 -5.397 -18.685 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.559 -6.260 -17.482 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.746 -3.824 -19.865 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.255 -3.074 -19.332 1.00 0.00 H new ATOM 181 N VAL A 12 0.314 -3.434 -15.405 1.00 0.00 N ATOM 182 CA VAL A 12 0.912 -2.496 -14.413 1.00 0.00 C ATOM 183 C VAL A 12 2.149 -1.833 -15.022 1.00 0.00 C ATOM 184 O VAL A 12 2.548 -0.756 -14.622 1.00 0.00 O ATOM 185 CB VAL A 12 1.313 -3.271 -13.158 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.417 -4.273 -13.506 1.00 0.00 C ATOM 187 CG2 VAL A 12 1.829 -2.294 -12.099 1.00 0.00 C ATOM 0 H VAL A 12 0.610 -4.406 -15.318 1.00 0.00 H new ATOM 0 HA VAL A 12 0.183 -1.730 -14.149 1.00 0.00 H new ATOM 0 HB VAL A 12 0.446 -3.806 -12.770 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.703 -4.825 -12.611 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.052 -4.969 -14.261 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.284 -3.739 -13.895 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.115 -2.846 -11.204 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.696 -1.760 -12.488 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.044 -1.580 -11.850 1.00 0.00 H new ATOM 197 N GLU A 13 2.759 -2.466 -15.987 1.00 0.00 N ATOM 198 CA GLU A 13 3.969 -1.871 -16.620 1.00 0.00 C ATOM 199 C GLU A 13 3.560 -0.660 -17.460 1.00 0.00 C ATOM 200 O GLU A 13 4.338 0.247 -17.680 1.00 0.00 O ATOM 201 CB GLU A 13 4.635 -2.913 -17.522 1.00 0.00 C ATOM 202 CG GLU A 13 5.738 -2.243 -18.346 1.00 0.00 C ATOM 203 CD GLU A 13 7.035 -3.042 -18.208 1.00 0.00 C ATOM 204 OE1 GLU A 13 7.589 -3.050 -17.120 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.453 -3.631 -19.191 1.00 0.00 O ATOM 0 H GLU A 13 2.471 -3.369 -16.364 1.00 0.00 H new ATOM 0 HA GLU A 13 4.669 -1.558 -15.845 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.055 -3.717 -16.918 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.895 -3.364 -18.183 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.442 -2.188 -19.394 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.891 -1.219 -18.004 1.00 0.00 H new