USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 Set 1.1: A 10 ASN : amide:sc= 0.207 X(o=0.42,f=-0.032) USER MOD Set 1.2: A 17 THR OG1 : rot -117:sc= 0.213 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0613 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 6.629 7.901 0.095 1.00 0.00 N ATOM 84 CA GLY A 6 7.823 8.006 0.923 1.00 0.00 C ATOM 85 C GLY A 6 8.433 6.624 1.149 1.00 0.00 C ATOM 86 O GLY A 6 9.530 6.498 1.694 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.552 8.659 0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.571 8.461 1.881 1.00 0.00 H new ATOM 90 N TYR A 7 7.711 5.592 0.713 1.00 0.00 N ATOM 91 CA TYR A 7 8.175 4.214 0.855 1.00 0.00 C ATOM 92 C TYR A 7 8.489 3.616 -0.512 1.00 0.00 C ATOM 93 O TYR A 7 7.783 3.872 -1.487 1.00 0.00 O ATOM 94 CB TYR A 7 7.102 3.366 1.550 1.00 0.00 C ATOM 95 CG TYR A 7 7.062 3.703 3.023 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.590 4.951 3.444 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.492 2.764 3.969 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.553 5.261 4.810 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.454 3.072 5.331 1.00 0.00 C ATOM 100 CZ TYR A 7 6.987 4.322 5.754 1.00 0.00 C ATOM 101 OH TYR A 7 6.950 4.627 7.098 1.00 0.00 O ATOM 0 H TYR A 7 6.803 5.685 0.259 1.00 0.00 H new ATOM 0 HA TYR A 7 9.082 4.216 1.460 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.128 3.552 1.098 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.318 2.306 1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.254 5.675 2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.854 1.799 3.645 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.190 6.225 5.135 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.785 2.345 6.058 1.00 0.00 H new ATOM 0 HH TYR A 7 7.285 3.865 7.616 1.00 0.00 H new ATOM 111 N ALA A 8 9.553 2.820 -0.573 1.00 0.00 N ATOM 112 CA ALA A 8 9.957 2.187 -1.826 1.00 0.00 C ATOM 113 C ALA A 8 9.723 0.682 -1.762 1.00 0.00 C ATOM 114 O ALA A 8 10.083 0.030 -0.782 1.00 0.00 O ATOM 115 CB ALA A 8 11.436 2.462 -2.100 1.00 0.00 C ATOM 0 H ALA A 8 10.148 2.599 0.225 1.00 0.00 H new ATOM 0 HA ALA A 8 9.356 2.606 -2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.727 1.986 -3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.599 3.537 -2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.038 2.059 -1.285 1.00 0.00 H new ATOM 121 N TYR A 9 9.120 0.138 -2.812 1.00 0.00 N ATOM 122 CA TYR A 9 8.845 -1.292 -2.863 1.00 0.00 C ATOM 123 C TYR A 9 10.139 -2.093 -2.865 1.00 0.00 C ATOM 124 O TYR A 9 11.049 -1.814 -3.646 1.00 0.00 O ATOM 125 CB TYR A 9 8.047 -1.634 -4.121 1.00 0.00 C ATOM 126 CG TYR A 9 7.794 -3.123 -4.160 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.803 -3.683 -3.343 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.546 -3.944 -5.012 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.563 -5.060 -3.379 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.305 -5.323 -5.044 1.00 0.00 C ATOM 131 CZ TYR A 9 7.314 -5.881 -4.229 1.00 0.00 C ATOM 132 OH TYR A 9 7.077 -7.240 -4.263 1.00 0.00 O ATOM 0 H TYR A 9 8.814 0.660 -3.633 1.00 0.00 H new ATOM 0 HA TYR A 9 8.265 -1.552 -1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.101 -1.092 -4.125 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.596 -1.323 -5.010 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.225 -3.051 -2.685 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.310 -3.514 -5.643 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.798 -5.491 -2.751 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.885 -5.957 -5.699 1.00 0.00 H new ATOM 0 HH TYR A 9 7.684 -7.662 -4.906 1.00 0.00 H new ATOM 142 N ASN A 10 10.203 -3.100 -2.000 1.00 0.00 N ATOM 143 CA ASN A 10 11.380 -3.955 -1.920 1.00 0.00 C ATOM 144 C ASN A 10 11.033 -5.372 -2.390 1.00 0.00 C ATOM 145 O ASN A 10 10.254 -6.059 -1.730 1.00 0.00 O ATOM 146 CB ASN A 10 11.889 -4.025 -0.485 1.00 0.00 C ATOM 147 CG ASN A 10 13.126 -3.155 -0.340 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.039 -1.927 -0.386 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.286 -3.727 -0.179 1.00 0.00 N ATOM 0 H ASN A 10 9.457 -3.343 -1.348 1.00 0.00 H new ATOM 0 HA ASN A 10 12.153 -3.531 -2.561 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.113 -3.689 0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.124 -5.056 -0.222 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.128 -3.157 -0.090 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.352 -4.744 -0.142 1.00 0.00 H new ATOM 156 N PRO A 11 11.570 -5.834 -3.499 1.00 0.00 N ATOM 157 CA PRO A 11 11.259 -7.199 -3.997 1.00 0.00 C ATOM 158 C PRO A 11 11.940 -8.271 -3.157 1.00 0.00 C ATOM 159 O PRO A 11 11.408 -9.367 -2.976 1.00 0.00 O ATOM 160 CB PRO A 11 11.762 -7.191 -5.442 1.00 0.00 C ATOM 161 CG PRO A 11 12.819 -6.138 -5.498 1.00 0.00 C ATOM 162 CD PRO A 11 12.528 -5.137 -4.379 1.00 0.00 C ATOM 0 HA PRO A 11 10.197 -7.436 -3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.165 -8.165 -5.721 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.952 -6.970 -6.137 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.807 -6.579 -5.370 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.815 -5.641 -6.468 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.437 -4.867 -3.841 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.105 -4.213 -4.773 1.00 0.00 H new ATOM 170 N VAL A 12 13.114 -7.938 -2.631 1.00 0.00 N ATOM 171 CA VAL A 12 13.856 -8.870 -1.792 1.00 0.00 C ATOM 172 C VAL A 12 13.081 -9.167 -0.513 1.00 0.00 C ATOM 173 O VAL A 12 12.955 -10.322 -0.104 1.00 0.00 O ATOM 174 CB VAL A 12 15.223 -8.283 -1.438 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.901 -9.161 -0.386 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.096 -8.230 -2.695 1.00 0.00 C ATOM 0 H VAL A 12 13.569 -7.036 -2.770 1.00 0.00 H new ATOM 0 HA VAL A 12 13.995 -9.798 -2.346 1.00 0.00 H new ATOM 0 HB VAL A 12 15.093 -7.276 -1.041 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.875 -8.741 -0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.281 -9.200 0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.031 -10.168 -0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.071 -7.812 -2.444 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.225 -9.237 -3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.615 -7.603 -3.446 1.00 0.00 H new ATOM 186 N LEU A 13 12.562 -8.114 0.116 1.00 0.00 N ATOM 187 CA LEU A 13 11.801 -8.272 1.352 1.00 0.00 C ATOM 188 C LEU A 13 10.361 -8.669 1.039 1.00 0.00 C ATOM 189 O LEU A 13 9.692 -9.307 1.852 1.00 0.00 O ATOM 190 CB LEU A 13 11.804 -6.960 2.145 1.00 0.00 C ATOM 191 CG LEU A 13 13.244 -6.534 2.455 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.230 -5.209 3.217 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.932 -7.602 3.308 1.00 0.00 C ATOM 0 H LEU A 13 12.654 -7.151 -0.207 1.00 0.00 H new ATOM 0 HA LEU A 13 12.269 -9.056 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.301 -6.180 1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.246 -7.086 3.073 1.00 0.00 H new ATOM 0 HG LEU A 13 13.790 -6.415 1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.253 -4.905 3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.748 -4.444 2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.679 -5.331 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.954 -7.292 3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.386 -7.728 4.243 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.946 -8.547 2.766 1.00 0.00 H new ATOM 205 N GLY A 14 9.891 -8.286 -0.145 1.00 0.00 N ATOM 206 CA GLY A 14 8.529 -8.606 -0.559 1.00 0.00 C ATOM 207 C GLY A 14 7.526 -7.607 0.013 1.00 0.00 C ATOM 208 O GLY A 14 6.318 -7.750 -0.180 1.00 0.00 O ATOM 0 H GLY A 14 10.430 -7.757 -0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.467 -8.604 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.273 -9.612 -0.227 1.00 0.00 H new ATOM 212 N ILE A 15 8.032 -6.596 0.716 1.00 0.00 N ATOM 213 CA ILE A 15 7.169 -5.580 1.314 1.00 0.00 C ATOM 214 C ILE A 15 7.717 -4.179 1.049 1.00 0.00 C ATOM 215 O ILE A 15 8.814 -4.021 0.513 1.00 0.00 O ATOM 216 CB ILE A 15 7.030 -5.815 2.824 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.411 -6.036 3.460 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.169 -7.058 3.060 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.229 -4.738 3.436 1.00 0.00 C ATOM 0 H ILE A 15 9.029 -6.459 0.885 1.00 0.00 H new ATOM 0 HA ILE A 15 6.184 -5.659 0.854 1.00 0.00 H new ATOM 0 HB ILE A 15 6.565 -4.940 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.294 -6.380 4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.945 -6.819 2.921 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.066 -7.231 4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.183 -6.907 2.620 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.644 -7.923 2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.204 -4.914 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.363 -4.411 2.405 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.702 -3.965 3.996 1.00 0.00 H new ATOM 231 N CYS A 16 6.941 -3.163 1.420 1.00 0.00 N ATOM 232 CA CYS A 16 7.357 -1.779 1.212 1.00 0.00 C ATOM 233 C CYS A 16 8.163 -1.293 2.415 1.00 0.00 C ATOM 234 O CYS A 16 7.803 -1.570 3.560 1.00 0.00 O ATOM 235 CB CYS A 16 6.123 -0.887 1.040 1.00 0.00 C ATOM 236 SG CYS A 16 5.077 -1.537 -0.290 1.00 0.00 S ATOM 0 H CYS A 16 6.028 -3.271 1.863 1.00 0.00 H new ATOM 0 HA CYS A 16 7.974 -1.727 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.559 -0.847 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.430 0.133 0.809 1.00 0.00 H new ATOM 0 HG CYS A 16 4.031 -0.778 -0.430 1.00 0.00 H new ATOM 241 N THR A 17 9.254 -0.571 2.152 1.00 0.00 N ATOM 242 CA THR A 17 10.098 -0.055 3.233 1.00 0.00 C ATOM 243 C THR A 17 10.321 1.444 3.076 1.00 0.00 C ATOM 244 O THR A 17 10.228 1.986 1.976 1.00 0.00 O ATOM 245 CB THR A 17 11.448 -0.775 3.234 1.00 0.00 C ATOM 246 OG1 THR A 17 12.110 -0.538 1.999 1.00 0.00 O ATOM 247 CG2 THR A 17 11.229 -2.275 3.420 1.00 0.00 C ATOM 0 H THR A 17 9.572 -0.332 1.213 1.00 0.00 H new ATOM 0 HA THR A 17 9.588 -0.236 4.179 1.00 0.00 H new ATOM 0 HB THR A 17 12.061 -0.398 4.053 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.226 -1.386 1.522 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.192 -2.786 3.420 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.723 -2.454 4.369 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.616 -2.657 2.604 1.00 0.00 H new ATOM 255 N ILE A 18 10.607 2.108 4.190 1.00 0.00 N ATOM 256 CA ILE A 18 10.829 3.548 4.177 1.00 0.00 C ATOM 257 C ILE A 18 12.211 3.866 3.621 1.00 0.00 C ATOM 258 O ILE A 18 13.168 3.125 3.849 1.00 0.00 O ATOM 259 CB ILE A 18 10.706 4.106 5.597 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.386 5.605 5.545 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.027 3.901 6.340 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.090 6.111 6.959 1.00 0.00 C ATOM 0 H ILE A 18 10.690 1.674 5.109 1.00 0.00 H new ATOM 0 HA ILE A 18 10.076 4.011 3.539 1.00 0.00 H new ATOM 0 HB ILE A 18 9.903 3.583 6.117 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.227 6.153 5.119 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.528 5.783 4.896 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.941 4.298 7.351 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.257 2.837 6.386 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.826 4.422 5.812 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.862 7.176 6.924 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.236 5.571 7.367 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.961 5.947 7.594 1.00 0.00 H new