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+ -172:sc= 1.19 (180deg=-0.141) USER MOD Set 1.2: B 18 SER OG : rot -26:sc= 1.63 USER MOD Single : A 5 HIS : no HE2:sc= -0.46! C(o=-0.46!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 1.058 1.005 1.272 1.00 0.00 N ATOM 100 CA SER B 18 2.123 0.087 0.905 1.00 0.00 C ATOM 101 C SER B 18 1.527 -1.201 0.339 1.00 0.00 C ATOM 102 O SER B 18 0.424 -1.179 -0.207 1.00 0.00 O ATOM 103 CB SER B 18 2.990 -0.166 2.143 1.00 0.00 C ATOM 104 OG SER B 18 2.201 -0.124 3.320 1.00 0.00 O ATOM 0 HA SER B 18 2.753 0.513 0.124 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.478 -1.137 2.060 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.779 0.583 2.201 1.00 0.00 H new ATOM 0 HG SER B 18 1.416 0.443 3.168 1.00 0.00 H new ATOM 110 N PHE B 19 2.246 -2.305 0.450 1.00 0.00 N ATOM 111 CA PHE B 19 1.770 -3.585 -0.072 1.00 0.00 C ATOM 112 C PHE B 19 1.893 -4.684 0.979 1.00 0.00 C ATOM 113 O PHE B 19 2.543 -4.504 2.007 1.00 0.00 O ATOM 114 CB PHE B 19 2.565 -3.995 -1.321 1.00 0.00 C ATOM 115 CG PHE B 19 2.433 -3.057 -2.492 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.059 -1.819 -2.489 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.683 -3.418 -3.599 1.00 0.00 C ATOM 118 CE1 PHE B 19 2.937 -0.962 -3.565 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.557 -2.564 -4.678 1.00 0.00 C ATOM 120 CZ PHE B 19 2.185 -1.335 -4.661 1.00 0.00 C ATOM 0 H PHE B 19 3.162 -2.346 0.896 1.00 0.00 H new ATOM 0 HA PHE B 19 0.720 -3.458 -0.337 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.619 -4.073 -1.054 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.240 -4.988 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE B 19 3.649 -1.522 -1.635 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.191 -4.379 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE B 19 3.429 -0.001 -3.549 1.00 0.00 H new ATOM 0 HE2 PHE B 19 0.968 -2.858 -5.534 1.00 0.00 H new ATOM 0 HZ PHE B 19 2.088 -0.666 -5.504 1.00 0.00 H new ATOM 130 N TYR B 20 1.272 -5.822 0.706 1.00 0.00 N ATOM 131 CA TYR B 20 1.319 -6.967 1.605 1.00 0.00 C ATOM 132 C TYR B 20 1.131 -8.249 0.820 1.00 0.00 C ATOM 133 O TYR B 20 0.669 -8.223 -0.322 1.00 0.00 O ATOM 134 CB TYR B 20 0.266 -6.876 2.716 1.00 0.00 C ATOM 135 CG TYR B 20 -1.176 -6.910 2.242 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.821 -8.117 1.990 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.894 -5.738 2.055 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.136 -8.149 1.567 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.208 -5.762 1.632 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.824 -6.969 1.390 1.00 0.00 C ATOM 141 OH TYR B 20 -5.134 -6.995 0.970 1.00 0.00 O ATOM 0 H TYR B 20 0.724 -5.978 -0.140 1.00 0.00 H new ATOM 0 HA TYR B 20 2.299 -6.966 2.083 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.423 -7.700 3.412 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.427 -5.953 3.273 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.285 -9.044 2.127 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.416 -4.788 2.244 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.622 -9.094 1.376 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.750 -4.838 1.492 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.472 -6.078 0.897 1.00 0.00 H new ATOM 151 N GLY B 21 1.497 -9.356 1.438 1.00 0.00 N ATOM 152 CA GLY B 21 1.373 -10.652 0.793 1.00 0.00 C ATOM 153 C GLY B 21 2.164 -10.728 -0.497 1.00 0.00 C ATOM 154 O GLY B 21 3.330 -10.288 -0.511 1.00 0.00 O ATOM 155 OXT GLY B 21 1.620 -11.205 -1.509 1.00 0.00 O ATOM 0 H GLY B 21 1.881 -9.386 2.382 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.718 -11.430 1.475 1.00 0.00 H new ATOM 0 HA3 GLY B 21 0.322 -10.853 0.585 1.00 0.00 H new ATOM 160 N GLY A 1 0.870 -2.252 4.225 1.00 0.00 N ATOM 161 CA GLY A 1 1.525 -2.646 5.455 1.00 0.00 C ATOM 162 C GLY A 1 3.034 -2.564 5.342 1.00 0.00 C ATOM 163 O GLY A 1 3.718 -2.185 6.291 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.156 -2.191 4.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.230 -1.325 3.922 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.065 -2.957 3.486 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.186 -2.004 6.268 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.235 -3.665 5.711 1.00 0.00 H new ATOM 167 N GLY A 2 3.550 -2.925 4.176 1.00 0.00 N ATOM 168 CA GLY A 2 4.978 -2.896 3.945 1.00 0.00 C ATOM 169 C GLY A 2 5.316 -3.376 2.559 1.00 0.00 C ATOM 170 O GLY A 2 4.763 -2.893 1.568 1.00 0.00 O ATOM 0 H GLY A 2 2.998 -3.240 3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.350 -1.881 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.481 -3.522 4.682 1.00 0.00 H new ATOM 174 N ALA A 3 6.204 -4.340 2.494 1.00 0.00 N ATOM 175 CA ALA A 3 6.604 -4.929 1.229 1.00 0.00 C ATOM 176 C ALA A 3 5.746 -6.157 0.951 1.00 0.00 C ATOM 177 O ALA A 3 5.568 -7.001 1.828 1.00 0.00 O ATOM 178 CB ALA A 3 8.080 -5.297 1.252 1.00 0.00 C ATOM 0 H ALA A 3 6.670 -4.739 3.309 1.00 0.00 H new ATOM 0 HA ALA A 3 6.455 -4.201 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.360 -5.737 0.295 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.676 -4.401 1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.263 -6.017 2.050 1.00 0.00 H new ATOM 184 N GLY A 4 5.208 -6.253 -0.256 1.00 0.00 N ATOM 185 CA GLY A 4 4.373 -7.386 -0.596 1.00 0.00 C ATOM 186 C GLY A 4 3.936 -7.367 -2.044 1.00 0.00 C ATOM 187 O GLY A 4 4.723 -7.029 -2.930 1.00 0.00 O ATOM 0 H GLY A 4 5.334 -5.570 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.918 -8.308 -0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.492 -7.390 0.046 1.00 0.00 H new ATOM 191 N HIS A 5 2.686 -7.738 -2.293 1.00 0.00 N ATOM 192 CA HIS A 5 2.157 -7.769 -3.653 1.00 0.00 C ATOM 193 C HIS A 5 0.808 -7.064 -3.736 1.00 0.00 C ATOM 194 O HIS A 5 0.554 -6.307 -4.671 1.00 0.00 O ATOM 195 CB HIS A 5 2.013 -9.212 -4.155 1.00 0.00 C ATOM 196 CG HIS A 5 3.299 -9.981 -4.196 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.909 -10.495 -3.072 1.00 0.00 N ATOM 198 CD2 HIS A 5 4.103 -10.307 -5.235 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.028 -11.098 -3.413 1.00 0.00 C ATOM 200 NE2 HIS A 5 5.172 -11.001 -4.722 1.00 0.00 N ATOM 0 H HIS A 5 2.020 -8.021 -1.574 1.00 0.00 H new ATOM 0 HA HIS A 5 2.869 -7.242 -4.288 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.308 -9.739 -3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.581 -9.195 -5.156 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.548 -10.420 -2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.935 -10.066 -6.274 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.712 -11.589 -2.737 1.00 0.00 H new ATOM 209 N VAL A 6 -0.055 -7.316 -2.761 1.00 0.00 N ATOM 210 CA VAL A 6 -1.374 -6.700 -2.737 1.00 0.00 C ATOM 211 C VAL A 6 -1.296 -5.330 -2.072 1.00 0.00 C ATOM 212 O VAL A 6 -0.781 -5.203 -0.965 1.00 0.00 O ATOM 213 CB VAL A 6 -2.398 -7.581 -1.989 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.808 -7.034 -2.159 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.321 -9.023 -2.471 1.00 0.00 C ATOM 0 H VAL A 6 0.134 -7.942 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.709 -6.591 -3.768 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.151 -7.561 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.512 -7.671 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.856 -6.022 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.067 -7.017 -3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.051 -9.627 -1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.537 -9.062 -3.539 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.320 -9.415 -2.289 1.00 0.00 H new ATOM 225 N PRO A 7 -1.782 -4.282 -2.747 1.00 0.00 N ATOM 226 CA PRO A 7 -1.741 -2.916 -2.223 1.00 0.00 C ATOM 227 C PRO A 7 -2.686 -2.686 -1.043 1.00 0.00 C ATOM 228 O PRO A 7 -3.886 -2.950 -1.125 1.00 0.00 O ATOM 229 CB PRO A 7 -2.172 -2.047 -3.416 1.00 0.00 C ATOM 230 CG PRO A 7 -2.142 -2.948 -4.605 1.00 0.00 C ATOM 231 CD PRO A 7 -2.384 -4.333 -4.084 1.00 0.00 C ATOM 0 HA PRO A 7 -0.749 -2.683 -1.835 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.170 -1.637 -3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.497 -1.202 -3.548 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.907 -2.665 -5.328 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.181 -2.886 -5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.447 -4.570 -4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.914 -5.090 -4.712 1.00 0.00 H new