USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 94 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 10 HIS : no HD1:sc= -0.914 K(o=-0.91,f=-0.35) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0969 K(o=-0.097,f=-1.8!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -5.949 4.705 -1.768 1.00 0.00 N ATOM 102 CA PHE A 8 -6.179 4.557 -0.354 1.00 0.00 C ATOM 103 C PHE A 8 -6.180 3.080 -0.030 1.00 0.00 C ATOM 104 O PHE A 8 -5.888 2.688 1.097 1.00 0.00 O ATOM 105 CB PHE A 8 -7.543 5.186 0.051 1.00 0.00 C ATOM 106 CG PHE A 8 -7.756 5.216 1.546 1.00 0.00 C ATOM 107 CD1 PHE A 8 -6.847 5.876 2.391 1.00 0.00 C ATOM 108 CD2 PHE A 8 -8.870 4.575 2.117 1.00 0.00 C ATOM 109 CE1 PHE A 8 -7.042 5.889 3.778 1.00 0.00 C ATOM 110 CE2 PHE A 8 -9.068 4.587 3.503 1.00 0.00 C ATOM 111 CZ PHE A 8 -8.153 5.244 4.334 1.00 0.00 C ATOM 0 HA PHE A 8 -5.394 5.071 0.201 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.599 6.202 -0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.350 4.621 -0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.990 6.378 1.967 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.580 4.068 1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.336 6.396 4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.926 4.090 3.931 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.304 5.253 5.403 1.00 0.00 H new ATOM 121 N GLY A 9 -6.496 2.224 -1.031 1.00 0.00 N ATOM 122 CA GLY A 9 -6.445 0.788 -0.898 1.00 0.00 C ATOM 123 C GLY A 9 -5.047 0.310 -1.170 1.00 0.00 C ATOM 124 O GLY A 9 -4.586 -0.660 -0.572 1.00 0.00 O ATOM 0 H GLY A 9 -6.794 2.537 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.753 0.494 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.142 0.322 -1.595 1.00 0.00 H new ATOM 128 N HIS A 10 -4.344 1.007 -2.093 1.00 0.00 N ATOM 129 CA HIS A 10 -2.996 0.701 -2.514 1.00 0.00 C ATOM 130 C HIS A 10 -1.999 1.465 -1.671 1.00 0.00 C ATOM 131 O HIS A 10 -0.841 1.598 -2.057 1.00 0.00 O ATOM 132 CB HIS A 10 -2.820 1.099 -4.003 1.00 0.00 C ATOM 133 CG HIS A 10 -1.577 0.596 -4.683 1.00 0.00 C ATOM 134 ND1 HIS A 10 -1.319 -0.730 -4.951 1.00 0.00 N ATOM 135 CD2 HIS A 10 -0.533 1.292 -5.212 1.00 0.00 C ATOM 136 CE1 HIS A 10 -0.142 -0.769 -5.625 1.00 0.00 C ATOM 137 NE2 HIS A 10 0.374 0.433 -5.804 1.00 0.00 N ATOM 0 H HIS A 10 -4.731 1.822 -2.569 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.820 -0.368 -2.392 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.685 0.737 -4.559 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.831 2.187 -4.070 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.428 2.366 -5.174 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.320 -1.680 -5.975 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.247 0.674 -6.274 1.00 0.00 H new ATOM 145 N ILE A 11 -2.422 1.980 -0.487 1.00 0.00 N ATOM 146 CA ILE A 11 -1.634 2.856 0.355 1.00 0.00 C ATOM 147 C ILE A 11 -0.506 2.112 1.034 1.00 0.00 C ATOM 148 O ILE A 11 0.537 2.691 1.323 1.00 0.00 O ATOM 149 CB ILE A 11 -2.500 3.605 1.372 1.00 0.00 C ATOM 150 CG1 ILE A 11 -1.799 4.841 1.996 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.047 2.652 2.459 1.00 0.00 C ATOM 152 CD1 ILE A 11 -1.436 5.937 0.988 1.00 0.00 C ATOM 0 H ILE A 11 -3.345 1.780 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.186 3.604 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.346 3.999 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.451 5.267 2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.890 4.512 2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.657 3.216 3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.655 1.878 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.215 2.189 2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.951 6.763 1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.757 5.531 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.342 6.297 0.500 1.00 0.00 H new ATOM 164 N GLN A 12 -0.684 0.790 1.267 1.00 0.00 N ATOM 165 CA GLN A 12 0.278 -0.066 1.921 1.00 0.00 C ATOM 166 C GLN A 12 1.464 -0.300 1.016 1.00 0.00 C ATOM 167 O GLN A 12 2.605 -0.361 1.470 1.00 0.00 O ATOM 168 CB GLN A 12 -0.370 -1.425 2.277 1.00 0.00 C ATOM 169 CG GLN A 12 0.520 -2.339 3.138 1.00 0.00 C ATOM 170 CD GLN A 12 -0.191 -3.671 3.406 1.00 0.00 C ATOM 171 OE1 GLN A 12 0.214 -4.713 2.879 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.268 -3.622 4.247 1.00 0.00 N ATOM 0 H GLN A 12 -1.532 0.296 0.989 1.00 0.00 H new ATOM 0 HA GLN A 12 0.611 0.424 2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.305 -1.242 2.807 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.624 -1.947 1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.467 -2.520 2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.754 -1.847 4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.558 -2.732 4.654 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.782 -4.475 4.468 1.00 0.00 H new ATOM 181 N VAL A 13 1.194 -0.406 -0.305 1.00 0.00 N ATOM 182 CA VAL A 13 2.166 -0.676 -1.337 1.00 0.00 C ATOM 183 C VAL A 13 2.978 0.560 -1.625 1.00 0.00 C ATOM 184 O VAL A 13 4.163 0.477 -1.941 1.00 0.00 O ATOM 185 CB VAL A 13 1.491 -1.196 -2.600 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.526 -1.458 -3.715 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.722 -2.487 -2.245 1.00 0.00 C ATOM 0 H VAL A 13 0.249 -0.298 -0.674 1.00 0.00 H new ATOM 0 HA VAL A 13 2.841 -1.454 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 13 0.797 -0.446 -2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.017 -1.828 -4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.046 -0.530 -3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.248 -2.201 -3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.231 -2.875 -3.137 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.419 -3.232 -1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.028 -2.267 -1.485 1.00 0.00 H new ATOM 197 N LYS A 14 2.347 1.741 -1.473 1.00 0.00 N ATOM 198 CA LYS A 14 2.947 3.040 -1.696 1.00 0.00 C ATOM 199 C LYS A 14 3.977 3.356 -0.638 1.00 0.00 C ATOM 200 O LYS A 14 4.961 4.035 -0.922 1.00 0.00 O ATOM 201 CB LYS A 14 1.901 4.178 -1.710 1.00 0.00 C ATOM 202 CG LYS A 14 1.049 4.195 -2.991 1.00 0.00 C ATOM 203 CD LYS A 14 -0.183 5.114 -2.915 1.00 0.00 C ATOM 204 CE LYS A 14 0.151 6.596 -2.695 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.084 7.410 -2.615 1.00 0.00 N ATOM 0 H LYS A 14 1.372 1.802 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 14 3.421 2.984 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.246 4.072 -0.846 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.412 5.135 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.674 4.512 -3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.718 3.179 -3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.754 5.015 -3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.827 4.774 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.727 6.711 -1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.777 6.957 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.833 8.408 -2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.620 7.316 -3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.668 7.078 -1.821 1.00 0.00 H new ATOM 219 N VAL A 15 3.782 2.845 0.602 1.00 0.00 N ATOM 220 CA VAL A 15 4.701 3.008 1.710 1.00 0.00 C ATOM 221 C VAL A 15 5.907 2.123 1.489 1.00 0.00 C ATOM 222 O VAL A 15 7.030 2.519 1.803 1.00 0.00 O ATOM 223 CB VAL A 15 4.027 2.702 3.048 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.038 2.610 4.213 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.996 3.816 3.326 1.00 0.00 C ATOM 0 H VAL A 15 2.956 2.298 0.845 1.00 0.00 H new ATOM 0 HA VAL A 15 5.023 4.049 1.752 1.00 0.00 H new ATOM 0 HB VAL A 15 3.544 1.727 2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.507 2.391 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.756 1.815 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.566 3.559 4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.499 3.623 4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.504 4.779 3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.255 3.834 2.526 1.00 0.00 H new ATOM 235 N PHE A 16 5.702 0.911 0.913 1.00 0.00 N ATOM 236 CA PHE A 16 6.758 -0.050 0.672 1.00 0.00 C ATOM 237 C PHE A 16 7.744 0.461 -0.345 1.00 0.00 C ATOM 238 O PHE A 16 8.941 0.477 -0.076 1.00 0.00 O ATOM 239 CB PHE A 16 6.258 -1.424 0.148 1.00 0.00 C ATOM 240 CG PHE A 16 5.404 -2.205 1.117 1.00 0.00 C ATOM 241 CD1 PHE A 16 5.520 -2.100 2.518 1.00 0.00 C ATOM 242 CD2 PHE A 16 4.503 -3.145 0.587 1.00 0.00 C ATOM 243 CE1 PHE A 16 4.745 -2.909 3.360 1.00 0.00 C ATOM 244 CE2 PHE A 16 3.731 -3.957 1.425 1.00 0.00 C ATOM 245 CZ PHE A 16 3.856 -3.841 2.815 1.00 0.00 C ATOM 0 H PHE A 16 4.783 0.590 0.608 1.00 0.00 H new ATOM 0 HA PHE A 16 7.217 -0.187 1.651 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.687 -1.261 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.123 -2.030 -0.120 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.212 -1.390 2.946 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.405 -3.242 -0.484 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.834 -2.813 4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.041 -4.671 1.001 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.267 -4.470 3.465 1.00 0.00 H new ATOM 255 N ASN A 17 7.270 0.897 -1.536 1.00 0.00 N ATOM 256 CA ASN A 17 8.138 1.276 -2.634 1.00 0.00 C ATOM 257 C ASN A 17 8.720 2.662 -2.485 1.00 0.00 C ATOM 258 O ASN A 17 9.573 3.067 -3.273 1.00 0.00 O ATOM 259 CB ASN A 17 7.459 1.128 -4.028 1.00 0.00 C ATOM 260 CG ASN A 17 6.129 1.896 -4.168 1.00 0.00 C ATOM 261 OD1 ASN A 17 5.996 3.052 -3.751 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.124 1.224 -4.809 1.00 0.00 N ATOM 0 H ASN A 17 6.276 0.989 -1.745 1.00 0.00 H new ATOM 0 HA ASN A 17 8.962 0.564 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.150 1.478 -4.795 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.277 0.071 -4.221 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.222 1.677 -4.959 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.277 0.270 -5.137 1.00 0.00 H new ATOM 269 N HIS A 18 8.289 3.413 -1.448 1.00 0.00 N ATOM 270 CA HIS A 18 8.830 4.711 -1.126 1.00 0.00 C ATOM 271 C HIS A 18 10.179 4.543 -0.473 1.00 0.00 C ATOM 272 O HIS A 18 11.163 5.138 -0.911 1.00 0.00 O ATOM 273 CB HIS A 18 7.910 5.514 -0.178 1.00 0.00 C ATOM 274 CG HIS A 18 8.416 6.903 0.093 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.238 7.983 -0.746 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.191 7.353 1.115 1.00 0.00 C ATOM 277 CE1 HIS A 18 8.901 9.025 -0.185 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.496 8.691 0.945 1.00 0.00 N ATOM 0 H HIS A 18 7.546 3.113 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 18 8.916 5.268 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.913 5.575 -0.614 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.813 4.978 0.766 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.523 6.748 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.938 10.015 -0.614 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.055 9.286 1.556 1.00 0.00 H new ATOM 286 N GLY A 19 10.239 3.721 0.599 1.00 0.00 N ATOM 287 CA GLY A 19 11.415 3.587 1.424 1.00 0.00 C ATOM 288 C GLY A 19 12.329 2.509 0.927 1.00 0.00 C ATOM 289 O GLY A 19 13.549 2.661 0.975 1.00 0.00 O ATOM 0 H GLY A 19 9.458 3.138 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.952 4.535 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.116 3.365 2.448 1.00 0.00 H new