USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 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 Set 1.1: A 14 LYS NZ :NH3+ 176:sc= 0.232 (180deg=-0.0183) USER MOD Set 1.2: A 17 ASN : amide:sc= 0 X(o=0.44,f=0.068) USER MOD Set 1.3: A 18 HIS : no HE2:sc= 0.213 K(o=0.44,f=-0.4) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -6.960 2.786 -1.357 1.00 0.00 N ATOM 102 CA PHE A 8 -6.445 2.953 -0.020 1.00 0.00 C ATOM 103 C PHE A 8 -5.738 1.670 0.366 1.00 0.00 C ATOM 104 O PHE A 8 -4.960 1.636 1.316 1.00 0.00 O ATOM 105 CB PHE A 8 -7.583 3.267 0.989 1.00 0.00 C ATOM 106 CG PHE A 8 -7.034 3.849 2.269 1.00 0.00 C ATOM 107 CD1 PHE A 8 -6.688 5.210 2.335 1.00 0.00 C ATOM 108 CD2 PHE A 8 -6.833 3.042 3.402 1.00 0.00 C ATOM 109 CE1 PHE A 8 -6.149 5.752 3.509 1.00 0.00 C ATOM 110 CE2 PHE A 8 -6.286 3.578 4.573 1.00 0.00 C ATOM 111 CZ PHE A 8 -5.946 4.935 4.628 1.00 0.00 C ATOM 0 HA PHE A 8 -5.754 3.796 0.005 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.287 3.968 0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.138 2.355 1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.839 5.843 1.473 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.104 1.997 3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.890 6.800 3.551 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.126 2.945 5.434 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.528 5.351 5.532 1.00 0.00 H new ATOM 121 N GLY A 9 -5.968 0.578 -0.402 1.00 0.00 N ATOM 122 CA GLY A 9 -5.237 -0.657 -0.275 1.00 0.00 C ATOM 123 C GLY A 9 -3.901 -0.523 -0.948 1.00 0.00 C ATOM 124 O GLY A 9 -2.922 -1.131 -0.519 1.00 0.00 O ATOM 0 H GLY A 9 -6.681 0.554 -1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.102 -0.905 0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.802 -1.474 -0.725 1.00 0.00 H new ATOM 128 N HIS A 10 -3.839 0.299 -2.026 1.00 0.00 N ATOM 129 CA HIS A 10 -2.643 0.536 -2.799 1.00 0.00 C ATOM 130 C HIS A 10 -1.796 1.615 -2.176 1.00 0.00 C ATOM 131 O HIS A 10 -0.632 1.762 -2.543 1.00 0.00 O ATOM 132 CB HIS A 10 -2.946 0.985 -4.251 1.00 0.00 C ATOM 133 CG HIS A 10 -3.743 -0.007 -5.051 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.535 -1.370 -5.044 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.740 0.208 -5.953 1.00 0.00 C ATOM 136 CE1 HIS A 10 -4.417 -1.906 -5.926 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.168 -0.987 -6.502 1.00 0.00 N ATOM 0 H HIS A 10 -4.648 0.815 -2.371 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.119 -0.420 -2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.489 1.930 -4.221 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.003 1.175 -4.764 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.141 1.178 -6.205 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.495 -2.963 -6.132 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.901 -1.127 -7.197 1.00 0.00 H new ATOM 145 N ILE A 11 -2.352 2.400 -1.214 1.00 0.00 N ATOM 146 CA ILE A 11 -1.650 3.503 -0.589 1.00 0.00 C ATOM 147 C ILE A 11 -0.699 2.980 0.462 1.00 0.00 C ATOM 148 O ILE A 11 0.282 3.638 0.802 1.00 0.00 O ATOM 149 CB ILE A 11 -2.596 4.579 -0.036 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.034 6.004 -0.263 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.968 4.357 1.449 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.060 6.449 -1.729 1.00 0.00 C ATOM 0 H ILE A 11 -3.301 2.268 -0.865 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.068 4.006 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.521 4.484 -0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.610 6.712 0.333 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.007 6.043 0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.638 5.151 1.779 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.465 3.393 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.063 4.370 2.057 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.651 7.456 -1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.460 5.764 -2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.088 6.444 -2.093 1.00 0.00 H new ATOM 164 N GLN A 12 -0.968 1.752 0.973 1.00 0.00 N ATOM 165 CA GLN A 12 -0.162 1.061 1.950 1.00 0.00 C ATOM 166 C GLN A 12 1.050 0.473 1.277 1.00 0.00 C ATOM 167 O GLN A 12 2.123 0.383 1.873 1.00 0.00 O ATOM 168 CB GLN A 12 -0.946 -0.097 2.607 1.00 0.00 C ATOM 169 CG GLN A 12 -2.215 0.382 3.336 1.00 0.00 C ATOM 170 CD GLN A 12 -2.958 -0.813 3.945 1.00 0.00 C ATOM 171 OE1 GLN A 12 -3.043 -0.944 5.171 1.00 0.00 O ATOM 172 NE2 GLN A 12 -3.510 -1.694 3.055 1.00 0.00 N ATOM 0 H GLN A 12 -1.788 1.216 0.690 1.00 0.00 H new ATOM 0 HA GLN A 12 0.124 1.784 2.714 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.223 -0.822 1.842 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.298 -0.613 3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.948 1.091 4.119 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.867 0.908 2.639 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.409 -1.537 2.052 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.023 -2.508 3.394 1.00 0.00 H new ATOM 181 N VAL A 13 0.890 0.084 -0.013 1.00 0.00 N ATOM 182 CA VAL A 13 1.927 -0.476 -0.850 1.00 0.00 C ATOM 183 C VAL A 13 2.846 0.630 -1.303 1.00 0.00 C ATOM 184 O VAL A 13 4.011 0.395 -1.611 1.00 0.00 O ATOM 185 CB VAL A 13 1.346 -1.216 -2.057 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.456 -1.888 -2.899 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.339 -2.271 -1.551 1.00 0.00 C ATOM 0 H VAL A 13 -0.005 0.164 -0.496 1.00 0.00 H new ATOM 0 HA VAL A 13 2.486 -1.207 -0.265 1.00 0.00 H new ATOM 0 HB VAL A 13 0.842 -0.498 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.007 -2.404 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.148 -1.128 -3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.996 -2.606 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.084 -2.807 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.849 -2.976 -0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.461 -1.776 -1.000 1.00 0.00 H new ATOM 197 N LYS A 14 2.335 1.879 -1.312 1.00 0.00 N ATOM 198 CA LYS A 14 3.044 3.058 -1.746 1.00 0.00 C ATOM 199 C LYS A 14 4.050 3.514 -0.713 1.00 0.00 C ATOM 200 O LYS A 14 5.040 4.158 -1.053 1.00 0.00 O ATOM 201 CB LYS A 14 2.077 4.221 -2.071 1.00 0.00 C ATOM 202 CG LYS A 14 2.631 5.232 -3.089 1.00 0.00 C ATOM 203 CD LYS A 14 2.722 4.654 -4.513 1.00 0.00 C ATOM 204 CE LYS A 14 3.329 5.614 -5.545 1.00 0.00 C ATOM 205 NZ LYS A 14 4.764 5.859 -5.271 1.00 0.00 N ATOM 0 H LYS A 14 1.384 2.080 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 14 3.575 2.780 -2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.145 3.808 -2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.835 4.747 -1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.993 6.116 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.621 5.557 -2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.320 3.743 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.722 4.370 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.213 5.197 -6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.787 6.559 -5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.164 6.457 -6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.865 6.341 -4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.272 4.952 -5.243 1.00 0.00 H new ATOM 219 N VAL A 15 3.836 3.155 0.579 1.00 0.00 N ATOM 220 CA VAL A 15 4.754 3.430 1.667 1.00 0.00 C ATOM 221 C VAL A 15 5.940 2.503 1.537 1.00 0.00 C ATOM 222 O VAL A 15 7.083 2.906 1.749 1.00 0.00 O ATOM 223 CB VAL A 15 4.112 3.246 3.040 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.113 3.587 4.168 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.865 4.150 3.132 1.00 0.00 C ATOM 0 H VAL A 15 2.998 2.657 0.879 1.00 0.00 H new ATOM 0 HA VAL A 15 5.058 4.474 1.596 1.00 0.00 H new ATOM 0 HB VAL A 15 3.820 2.203 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.632 3.448 5.136 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.980 2.930 4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.434 4.624 4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.398 4.027 4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.160 5.191 2.999 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.155 3.872 2.353 1.00 0.00 H new ATOM 235 N PHE A 16 5.677 1.234 1.140 1.00 0.00 N ATOM 236 CA PHE A 16 6.678 0.216 0.924 1.00 0.00 C ATOM 237 C PHE A 16 7.442 0.492 -0.357 1.00 0.00 C ATOM 238 O PHE A 16 8.585 0.063 -0.498 1.00 0.00 O ATOM 239 CB PHE A 16 6.020 -1.193 0.861 1.00 0.00 C ATOM 240 CG PHE A 16 7.040 -2.307 0.827 1.00 0.00 C ATOM 241 CD1 PHE A 16 7.906 -2.517 1.915 1.00 0.00 C ATOM 242 CD2 PHE A 16 7.160 -3.129 -0.307 1.00 0.00 C ATOM 243 CE1 PHE A 16 8.880 -3.523 1.865 1.00 0.00 C ATOM 244 CE2 PHE A 16 8.135 -4.134 -0.359 1.00 0.00 C ATOM 245 CZ PHE A 16 8.995 -4.330 0.727 1.00 0.00 C ATOM 0 H PHE A 16 4.729 0.903 0.962 1.00 0.00 H new ATOM 0 HA PHE A 16 7.375 0.237 1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.370 -1.326 1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.388 -1.256 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.820 -1.898 2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.495 -2.985 -1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.542 -3.676 2.704 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.223 -4.757 -1.237 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.747 -5.104 0.687 1.00 0.00 H new ATOM 255 N ASN A 17 6.828 1.243 -1.305 1.00 0.00 N ATOM 256 CA ASN A 17 7.405 1.610 -2.577 1.00 0.00 C ATOM 257 C ASN A 17 8.434 2.696 -2.367 1.00 0.00 C ATOM 258 O ASN A 17 9.436 2.752 -3.074 1.00 0.00 O ATOM 259 CB ASN A 17 6.318 2.110 -3.569 1.00 0.00 C ATOM 260 CG ASN A 17 6.844 2.187 -5.010 1.00 0.00 C ATOM 261 OD1 ASN A 17 7.071 3.280 -5.541 1.00 0.00 O ATOM 262 ND2 ASN A 17 7.030 0.987 -5.639 1.00 0.00 N ATOM 0 H ASN A 17 5.885 1.612 -1.179 1.00 0.00 H new ATOM 0 HA ASN A 17 7.875 0.725 -3.006 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.459 1.441 -3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.969 3.094 -3.258 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.374 0.962 -6.599 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.825 0.117 -5.148 1.00 0.00 H new ATOM 269 N HIS A 18 8.204 3.565 -1.355 1.00 0.00 N ATOM 270 CA HIS A 18 9.099 4.632 -0.975 1.00 0.00 C ATOM 271 C HIS A 18 10.223 4.109 -0.113 1.00 0.00 C ATOM 272 O HIS A 18 11.191 4.824 0.136 1.00 0.00 O ATOM 273 CB HIS A 18 8.371 5.728 -0.164 1.00 0.00 C ATOM 274 CG HIS A 18 7.251 6.387 -0.922 1.00 0.00 C ATOM 275 ND1 HIS A 18 6.230 7.091 -0.320 1.00 0.00 N ATOM 276 CD2 HIS A 18 7.031 6.492 -2.263 1.00 0.00 C ATOM 277 CE1 HIS A 18 5.447 7.575 -1.316 1.00 0.00 C ATOM 278 NE2 HIS A 18 5.893 7.239 -2.511 1.00 0.00 N ATOM 0 H HIS A 18 7.363 3.524 -0.779 1.00 0.00 H new ATOM 0 HA HIS A 18 9.486 5.052 -1.904 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.972 5.289 0.750 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.093 6.487 0.136 1.00 0.00 H new ATOM 0 HD1 HIS A 18 6.090 7.223 0.682 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.657 6.053 -3.026 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.560 8.168 -1.150 1.00 0.00 H new ATOM 286 N GLY A 19 10.118 2.841 0.352 1.00 0.00 N ATOM 287 CA GLY A 19 11.111 2.199 1.177 1.00 0.00 C ATOM 288 C GLY A 19 12.103 1.469 0.322 1.00 0.00 C ATOM 289 O GLY A 19 13.308 1.545 0.559 1.00 0.00 O ATOM 0 H GLY A 19 9.317 2.244 0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.624 2.943 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.629 1.502 1.863 1.00 0.00 H new