USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 64 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+ 137:sc= -0.79 (180deg=-3.35!) USER MOD Single : A 5 HIS : no HE2:sc= -0.707! C(o=-0.71!,f=-7.7!) USER MOD Single : B 18 SER OG : rot -25:sc= 0.553 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -1.739 3.064 0.362 1.00 0.00 N ATOM 100 CA SER B 18 -1.284 2.076 1.325 1.00 0.00 C ATOM 101 C SER B 18 -1.087 0.709 0.691 1.00 0.00 C ATOM 102 O SER B 18 -1.665 0.394 -0.351 1.00 0.00 O ATOM 103 CB SER B 18 -2.253 1.974 2.490 1.00 0.00 C ATOM 104 OG SER B 18 -3.575 2.282 2.081 1.00 0.00 O ATOM 0 HA SER B 18 -0.316 2.414 1.694 1.00 0.00 H new ATOM 0 HB2 SER B 18 -2.223 0.967 2.905 1.00 0.00 H new ATOM 0 HB3 SER B 18 -1.946 2.655 3.283 1.00 0.00 H new ATOM 0 HG SER B 18 -3.546 2.862 1.292 1.00 0.00 H new ATOM 110 N PHE B 19 -0.263 -0.092 1.342 1.00 0.00 N ATOM 111 CA PHE B 19 0.053 -1.441 0.883 1.00 0.00 C ATOM 112 C PHE B 19 0.155 -2.391 2.067 1.00 0.00 C ATOM 113 O PHE B 19 0.065 -1.975 3.227 1.00 0.00 O ATOM 114 CB PHE B 19 1.391 -1.479 0.127 1.00 0.00 C ATOM 115 CG PHE B 19 1.443 -0.677 -1.143 1.00 0.00 C ATOM 116 CD1 PHE B 19 1.647 0.692 -1.112 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.301 -1.300 -2.371 1.00 0.00 C ATOM 118 CE1 PHE B 19 1.707 1.423 -2.281 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.358 -0.574 -3.543 1.00 0.00 C ATOM 120 CZ PHE B 19 1.562 0.789 -3.498 1.00 0.00 C ATOM 0 H PHE B 19 0.209 0.171 2.207 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.750 -1.748 0.213 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.175 -1.121 0.794 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.624 -2.517 -0.110 1.00 0.00 H new ATOM 0 HD1 PHE B 19 1.760 1.194 -0.162 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.144 -2.368 -2.412 1.00 0.00 H new ATOM 0 HE1 PHE B 19 1.867 2.490 -2.243 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.243 -1.073 -4.494 1.00 0.00 H new ATOM 0 HZ PHE B 19 1.608 1.359 -4.414 1.00 0.00 H new ATOM 130 N TYR B 20 0.359 -3.658 1.752 1.00 0.00 N ATOM 131 CA TYR B 20 0.510 -4.709 2.745 1.00 0.00 C ATOM 132 C TYR B 20 1.165 -5.917 2.106 1.00 0.00 C ATOM 133 O TYR B 20 1.217 -6.022 0.877 1.00 0.00 O ATOM 134 CB TYR B 20 -0.832 -5.109 3.370 1.00 0.00 C ATOM 135 CG TYR B 20 -1.845 -5.678 2.394 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.836 -7.026 2.052 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.824 -4.871 1.835 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.769 -7.546 1.175 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.762 -5.383 0.961 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.730 -6.720 0.634 1.00 0.00 C ATOM 141 OH TYR B 20 -4.663 -7.234 -0.236 1.00 0.00 O ATOM 0 H TYR B 20 0.425 -3.990 0.790 1.00 0.00 H new ATOM 0 HA TYR B 20 1.139 -4.323 3.547 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -0.647 -5.846 4.151 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -1.266 -4.234 3.854 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.088 -7.677 2.479 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -2.853 -3.822 2.088 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -2.745 -8.594 0.915 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.517 -4.738 0.536 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.269 -6.520 -0.525 1.00 0.00 H new ATOM 151 N GLY B 21 1.661 -6.809 2.943 1.00 0.00 N ATOM 152 CA GLY B 21 2.319 -8.010 2.460 1.00 0.00 C ATOM 153 C GLY B 21 3.503 -7.700 1.567 1.00 0.00 C ATOM 154 O GLY B 21 4.200 -6.696 1.821 1.00 0.00 O ATOM 155 OXT GLY B 21 3.733 -8.443 0.596 1.00 0.00 O ATOM 0 H GLY B 21 1.621 -6.726 3.959 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.654 -8.604 3.310 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.601 -8.618 1.909 1.00 0.00 H new ATOM 160 N GLY A 1 -2.218 -0.833 4.463 1.00 0.00 N ATOM 161 CA GLY A 1 -1.973 -0.179 5.734 1.00 0.00 C ATOM 162 C GLY A 1 -0.766 0.732 5.690 1.00 0.00 C ATOM 163 O GLY A 1 -0.810 1.859 6.178 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.454 -1.832 4.627 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.010 -0.365 3.979 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.365 -0.771 3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.852 0.400 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.827 -0.934 6.506 1.00 0.00 H new ATOM 167 N GLY A 2 0.313 0.243 5.102 1.00 0.00 N ATOM 168 CA GLY A 2 1.528 1.023 5.007 1.00 0.00 C ATOM 169 C GLY A 2 2.457 0.464 3.966 1.00 0.00 C ATOM 170 O GLY A 2 2.045 0.203 2.839 1.00 0.00 O ATOM 0 H GLY A 2 0.369 -0.687 4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.281 2.056 4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.030 1.038 5.975 1.00 0.00 H new ATOM 174 N ALA A 3 3.699 0.267 4.347 1.00 0.00 N ATOM 175 CA ALA A 3 4.691 -0.291 3.446 1.00 0.00 C ATOM 176 C ALA A 3 4.406 -1.770 3.210 1.00 0.00 C ATOM 177 O ALA A 3 4.155 -2.516 4.155 1.00 0.00 O ATOM 178 CB ALA A 3 6.091 -0.097 4.009 1.00 0.00 C ATOM 0 H ALA A 3 4.051 0.485 5.279 1.00 0.00 H new ATOM 0 HA ALA A 3 4.634 0.232 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.822 -0.521 3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.288 0.968 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.168 -0.598 4.974 1.00 0.00 H new ATOM 184 N GLY A 4 4.434 -2.183 1.953 1.00 0.00 N ATOM 185 CA GLY A 4 4.170 -3.567 1.621 1.00 0.00 C ATOM 186 C GLY A 4 4.317 -3.822 0.138 1.00 0.00 C ATOM 187 O GLY A 4 5.210 -3.264 -0.502 1.00 0.00 O ATOM 0 H GLY A 4 4.636 -1.582 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.856 -4.211 2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.161 -3.832 1.938 1.00 0.00 H new ATOM 191 N HIS A 5 3.451 -4.660 -0.416 1.00 0.00 N ATOM 192 CA HIS A 5 3.509 -4.975 -1.838 1.00 0.00 C ATOM 193 C HIS A 5 2.135 -4.853 -2.484 1.00 0.00 C ATOM 194 O HIS A 5 1.997 -4.265 -3.554 1.00 0.00 O ATOM 195 CB HIS A 5 4.066 -6.385 -2.070 1.00 0.00 C ATOM 196 CG HIS A 5 5.474 -6.571 -1.590 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.806 -6.724 -0.262 1.00 0.00 N ATOM 198 CD2 HIS A 5 6.643 -6.606 -2.270 1.00 0.00 C ATOM 199 CE1 HIS A 5 7.111 -6.841 -0.142 1.00 0.00 C ATOM 200 NE2 HIS A 5 7.647 -6.774 -1.347 1.00 0.00 N ATOM 0 H HIS A 5 2.704 -5.132 0.094 1.00 0.00 H new ATOM 0 HA HIS A 5 4.180 -4.252 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.423 -7.106 -1.566 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.023 -6.611 -3.136 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.141 -6.744 0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.765 -6.518 -3.340 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.652 -6.970 0.784 1.00 0.00 H new ATOM 209 N VAL A 6 1.121 -5.408 -1.835 1.00 0.00 N ATOM 210 CA VAL A 6 -0.235 -5.350 -2.360 1.00 0.00 C ATOM 211 C VAL A 6 -0.963 -4.132 -1.801 1.00 0.00 C ATOM 212 O VAL A 6 -1.007 -3.939 -0.589 1.00 0.00 O ATOM 213 CB VAL A 6 -1.029 -6.628 -2.014 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.371 -6.643 -2.733 1.00 0.00 C ATOM 215 CG2 VAL A 6 -0.221 -7.872 -2.356 1.00 0.00 C ATOM 0 H VAL A 6 1.211 -5.902 -0.947 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.167 -5.271 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.220 -6.629 -0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.912 -7.553 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.956 -5.774 -2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.207 -6.613 -3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.799 -8.762 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.006 -7.876 -3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.709 -7.870 -1.787 1.00 0.00 H new ATOM 225 N PRO A 7 -1.533 -3.287 -2.673 1.00 0.00 N ATOM 226 CA PRO A 7 -2.253 -2.079 -2.253 1.00 0.00 C ATOM 227 C PRO A 7 -3.485 -2.395 -1.409 1.00 0.00 C ATOM 228 O PRO A 7 -4.205 -3.357 -1.681 1.00 0.00 O ATOM 229 CB PRO A 7 -2.670 -1.420 -3.575 1.00 0.00 C ATOM 230 CG PRO A 7 -1.798 -2.038 -4.613 1.00 0.00 C ATOM 231 CD PRO A 7 -1.513 -3.432 -4.135 1.00 0.00 C ATOM 0 HA PRO A 7 -1.630 -1.443 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.724 -1.599 -3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.532 -0.340 -3.537 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.295 -2.052 -5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.875 -1.471 -4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.266 -4.140 -4.481 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.548 -3.793 -4.492 1.00 0.00 H new