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 Set 1.1: A 1 GLY N :NH3+ 174:sc= 1.06 (180deg=1.02) USER MOD Set 1.2: B 18 SER OG : rot -14:sc= 0.586 USER MOD Single : A 5 HIS : no HE2:sc= -0.621! C(o=-0.62!,f=-7.6!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 -0.107 1.504 -1.821 1.00 0.00 N ATOM 100 CA SER B 18 1.001 0.564 -1.827 1.00 0.00 C ATOM 101 C SER B 18 0.590 -0.757 -1.180 1.00 0.00 C ATOM 102 O SER B 18 -0.582 -0.949 -0.855 1.00 0.00 O ATOM 103 CB SER B 18 2.207 1.182 -1.117 1.00 0.00 C ATOM 104 OG SER B 18 1.798 2.092 -0.106 1.00 0.00 O ATOM 0 HA SER B 18 1.282 0.349 -2.858 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.816 0.393 -0.675 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.834 1.699 -1.843 1.00 0.00 H new ATOM 0 HG SER B 18 0.846 2.297 -0.216 1.00 0.00 H new ATOM 110 N PHE B 19 1.543 -1.669 -1.014 1.00 0.00 N ATOM 111 CA PHE B 19 1.269 -2.979 -0.432 1.00 0.00 C ATOM 112 C PHE B 19 2.330 -3.343 0.596 1.00 0.00 C ATOM 113 O PHE B 19 3.245 -2.562 0.870 1.00 0.00 O ATOM 114 CB PHE B 19 1.250 -4.066 -1.522 1.00 0.00 C ATOM 115 CG PHE B 19 0.259 -3.841 -2.636 1.00 0.00 C ATOM 116 CD1 PHE B 19 0.499 -2.898 -3.624 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.904 -4.590 -2.703 1.00 0.00 C ATOM 118 CE1 PHE B 19 -0.404 -2.703 -4.651 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.810 -4.401 -3.729 1.00 0.00 C ATOM 120 CZ PHE B 19 -1.560 -3.455 -4.704 1.00 0.00 C ATOM 0 H PHE B 19 2.518 -1.523 -1.276 1.00 0.00 H new ATOM 0 HA PHE B 19 0.293 -2.926 0.050 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.248 -4.142 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.033 -5.025 -1.052 1.00 0.00 H new ATOM 0 HD1 PHE B 19 1.403 -2.309 -3.590 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -1.105 -5.331 -1.944 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -0.206 -1.963 -5.412 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.713 -4.992 -3.769 1.00 0.00 H new ATOM 0 HZ PHE B 19 -2.268 -3.304 -5.506 1.00 0.00 H new ATOM 130 N TYR B 20 2.195 -4.536 1.146 1.00 0.00 N ATOM 131 CA TYR B 20 3.129 -5.058 2.134 1.00 0.00 C ATOM 132 C TYR B 20 2.961 -6.559 2.258 1.00 0.00 C ATOM 133 O TYR B 20 1.955 -7.114 1.812 1.00 0.00 O ATOM 134 CB TYR B 20 2.948 -4.397 3.506 1.00 0.00 C ATOM 135 CG TYR B 20 1.589 -4.614 4.146 1.00 0.00 C ATOM 136 CD1 TYR B 20 1.335 -5.733 4.931 1.00 0.00 C ATOM 137 CD2 TYR B 20 0.566 -3.697 3.967 1.00 0.00 C ATOM 138 CE1 TYR B 20 0.099 -5.927 5.518 1.00 0.00 C ATOM 139 CE2 TYR B 20 -0.673 -3.883 4.549 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.901 -4.998 5.324 1.00 0.00 C ATOM 141 OH TYR B 20 -2.132 -5.185 5.905 1.00 0.00 O ATOM 0 H TYR B 20 1.432 -5.175 0.921 1.00 0.00 H new ATOM 0 HA TYR B 20 4.136 -4.825 1.789 1.00 0.00 H new ATOM 0 HB2 TYR B 20 3.716 -4.777 4.180 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.117 -3.325 3.402 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.116 -6.463 5.085 1.00 0.00 H new ATOM 0 HD2 TYR B 20 0.740 -2.820 3.361 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -0.083 -6.801 6.125 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -1.459 -3.158 4.397 1.00 0.00 H new ATOM 0 HH TYR B 20 -2.722 -4.439 5.670 1.00 0.00 H new ATOM 151 N GLY B 21 3.950 -7.199 2.852 1.00 0.00 N ATOM 152 CA GLY B 21 3.914 -8.639 3.027 1.00 0.00 C ATOM 153 C GLY B 21 3.823 -9.374 1.706 1.00 0.00 C ATOM 154 O GLY B 21 4.464 -8.932 0.729 1.00 0.00 O ATOM 155 OXT GLY B 21 3.097 -10.380 1.626 1.00 0.00 O ATOM 0 H GLY B 21 4.786 -6.746 3.221 1.00 0.00 H new ATOM 0 HA2 GLY B 21 4.809 -8.961 3.559 1.00 0.00 H new ATOM 0 HA3 GLY B 21 3.060 -8.906 3.649 1.00 0.00 H new ATOM 160 N GLY A 1 2.831 -0.132 2.253 1.00 0.00 N ATOM 161 CA GLY A 1 4.046 0.654 2.337 1.00 0.00 C ATOM 162 C GLY A 1 4.783 0.745 1.017 1.00 0.00 C ATOM 163 O GLY A 1 5.281 1.810 0.651 1.00 0.00 O ATOM 0 H1 GLY A 1 2.424 -0.244 3.203 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.146 0.352 1.638 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.050 -1.068 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.799 1.659 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.705 0.215 3.086 1.00 0.00 H new ATOM 167 N GLY A 2 4.847 -0.369 0.303 1.00 0.00 N ATOM 168 CA GLY A 2 5.531 -0.407 -0.974 1.00 0.00 C ATOM 169 C GLY A 2 5.232 -1.685 -1.707 1.00 0.00 C ATOM 170 O GLY A 2 4.072 -2.051 -1.875 1.00 0.00 O ATOM 0 H GLY A 2 4.433 -1.256 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.224 0.445 -1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.606 -0.316 -0.818 1.00 0.00 H new ATOM 174 N ALA A 3 6.272 -2.368 -2.123 1.00 0.00 N ATOM 175 CA ALA A 3 6.119 -3.635 -2.818 1.00 0.00 C ATOM 176 C ALA A 3 5.720 -4.720 -1.822 1.00 0.00 C ATOM 177 O ALA A 3 6.317 -4.831 -0.751 1.00 0.00 O ATOM 178 CB ALA A 3 7.407 -4.010 -3.536 1.00 0.00 C ATOM 0 H ALA A 3 7.239 -2.071 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 3 5.334 -3.538 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.273 -4.962 -4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.657 -3.237 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.215 -4.101 -2.810 1.00 0.00 H new ATOM 184 N GLY A 4 4.710 -5.504 -2.165 1.00 0.00 N ATOM 185 CA GLY A 4 4.258 -6.554 -1.277 1.00 0.00 C ATOM 186 C GLY A 4 3.107 -7.341 -1.864 1.00 0.00 C ATOM 187 O GLY A 4 3.080 -7.599 -3.068 1.00 0.00 O ATOM 0 H GLY A 4 4.195 -5.432 -3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.087 -7.229 -1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.950 -6.117 -0.327 1.00 0.00 H new ATOM 191 N HIS A 5 2.156 -7.728 -1.022 1.00 0.00 N ATOM 192 CA HIS A 5 1.003 -8.495 -1.480 1.00 0.00 C ATOM 193 C HIS A 5 -0.294 -7.922 -0.923 1.00 0.00 C ATOM 194 O HIS A 5 -1.272 -7.760 -1.650 1.00 0.00 O ATOM 195 CB HIS A 5 1.123 -9.972 -1.076 1.00 0.00 C ATOM 196 CG HIS A 5 2.313 -10.675 -1.657 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.596 -10.502 -1.187 1.00 0.00 N ATOM 198 CD2 HIS A 5 2.411 -11.544 -2.690 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.430 -11.226 -1.901 1.00 0.00 C ATOM 200 NE2 HIS A 5 3.738 -11.872 -2.823 1.00 0.00 N ATOM 0 H HIS A 5 2.160 -7.525 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 5 0.983 -8.426 -2.568 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.172 -10.037 0.011 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.219 -10.496 -1.386 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.859 -9.903 -0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.597 -11.911 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.499 -11.283 -1.758 1.00 0.00 H new ATOM 209 N VAL A 6 -0.301 -7.616 0.367 1.00 0.00 N ATOM 210 CA VAL A 6 -1.482 -7.061 1.010 1.00 0.00 C ATOM 211 C VAL A 6 -1.506 -5.546 0.842 1.00 0.00 C ATOM 212 O VAL A 6 -0.534 -4.868 1.168 1.00 0.00 O ATOM 213 CB VAL A 6 -1.527 -7.415 2.513 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.861 -7.012 3.124 1.00 0.00 C ATOM 215 CG2 VAL A 6 -1.265 -8.899 2.725 1.00 0.00 C ATOM 0 H VAL A 6 0.498 -7.743 0.988 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.357 -7.498 0.530 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.740 -6.854 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.869 -7.271 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.002 -5.937 3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.668 -7.539 2.615 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.301 -9.126 3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.025 -9.481 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.281 -9.154 2.333 1.00 0.00 H new ATOM 225 N PRO A 7 -2.606 -4.996 0.314 1.00 0.00 N ATOM 226 CA PRO A 7 -2.743 -3.554 0.087 1.00 0.00 C ATOM 227 C PRO A 7 -2.764 -2.746 1.382 1.00 0.00 C ATOM 228 O PRO A 7 -3.400 -3.134 2.363 1.00 0.00 O ATOM 229 CB PRO A 7 -4.088 -3.418 -0.640 1.00 0.00 C ATOM 230 CG PRO A 7 -4.428 -4.792 -1.109 1.00 0.00 C ATOM 231 CD PRO A 7 -3.800 -5.732 -0.123 1.00 0.00 C ATOM 0 HA PRO A 7 -1.895 -3.165 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.857 -3.030 0.027 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.013 -2.725 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.508 -4.934 -1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.045 -4.967 -2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.468 -5.950 0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.541 -6.686 -0.582 1.00 0.00 H new