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 X(o=0,f=0) 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 K(o=0,f=-1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.013 2.391 0.869 1.00 0.00 N ATOM 102 CA PHE A 8 -5.949 2.580 1.821 1.00 0.00 C ATOM 103 C PHE A 8 -4.955 1.454 1.655 1.00 0.00 C ATOM 104 O PHE A 8 -3.775 1.614 1.957 1.00 0.00 O ATOM 105 CB PHE A 8 -6.494 2.610 3.275 1.00 0.00 C ATOM 106 CG PHE A 8 -5.425 3.036 4.251 1.00 0.00 C ATOM 107 CD1 PHE A 8 -4.951 4.360 4.251 1.00 0.00 C ATOM 108 CD2 PHE A 8 -4.851 2.107 5.137 1.00 0.00 C ATOM 109 CE1 PHE A 8 -3.918 4.746 5.115 1.00 0.00 C ATOM 110 CE2 PHE A 8 -3.817 2.491 6.000 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.349 3.811 5.987 1.00 0.00 C ATOM 0 HA PHE A 8 -5.466 3.539 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.339 3.296 3.335 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.865 1.622 3.547 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.387 5.085 3.580 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.211 1.089 5.152 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.561 5.765 5.108 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.381 1.770 6.675 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.549 4.107 6.650 1.00 0.00 H new ATOM 121 N GLY A 9 -5.419 0.289 1.139 1.00 0.00 N ATOM 122 CA GLY A 9 -4.590 -0.867 0.891 1.00 0.00 C ATOM 123 C GLY A 9 -3.742 -0.676 -0.335 1.00 0.00 C ATOM 124 O GLY A 9 -2.683 -1.288 -0.454 1.00 0.00 O ATOM 0 H GLY A 9 -6.397 0.147 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.950 -1.050 1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.219 -1.749 0.767 1.00 0.00 H new ATOM 128 N HIS A 10 -4.193 0.196 -1.272 1.00 0.00 N ATOM 129 CA HIS A 10 -3.470 0.545 -2.471 1.00 0.00 C ATOM 130 C HIS A 10 -2.506 1.662 -2.172 1.00 0.00 C ATOM 131 O HIS A 10 -1.482 1.791 -2.838 1.00 0.00 O ATOM 132 CB HIS A 10 -4.416 1.007 -3.604 1.00 0.00 C ATOM 133 CG HIS A 10 -3.712 1.300 -4.902 1.00 0.00 C ATOM 134 ND1 HIS A 10 -2.982 0.369 -5.611 1.00 0.00 N ATOM 135 CD2 HIS A 10 -3.601 2.465 -5.596 1.00 0.00 C ATOM 136 CE1 HIS A 10 -2.472 1.014 -6.691 1.00 0.00 C ATOM 137 NE2 HIS A 10 -2.820 2.286 -6.725 1.00 0.00 N ATOM 0 H HIS A 10 -5.091 0.673 -1.191 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.942 -0.349 -2.803 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.167 0.236 -3.775 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.947 1.902 -3.279 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.059 3.399 -5.306 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.852 0.540 -7.437 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.569 2.983 -7.427 1.00 0.00 H new ATOM 145 N ILE A 11 -2.809 2.487 -1.138 1.00 0.00 N ATOM 146 CA ILE A 11 -1.983 3.595 -0.703 1.00 0.00 C ATOM 147 C ILE A 11 -0.777 3.066 0.043 1.00 0.00 C ATOM 148 O ILE A 11 0.274 3.702 0.064 1.00 0.00 O ATOM 149 CB ILE A 11 -2.803 4.626 0.089 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.896 5.962 -0.691 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.312 4.861 1.539 1.00 0.00 C ATOM 152 CD1 ILE A 11 -3.667 5.867 -2.014 1.00 0.00 C ATOM 0 H ILE A 11 -3.659 2.381 -0.584 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.607 4.138 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.798 4.194 0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.376 6.707 -0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.887 6.320 -0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.948 5.603 2.023 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.359 3.925 2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.283 5.221 1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.685 6.845 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.176 5.148 -2.670 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.688 5.541 -1.817 1.00 0.00 H new ATOM 164 N GLN A 12 -0.910 1.854 0.633 1.00 0.00 N ATOM 165 CA GLN A 12 0.105 1.179 1.405 1.00 0.00 C ATOM 166 C GLN A 12 1.180 0.601 0.510 1.00 0.00 C ATOM 167 O GLN A 12 2.287 0.312 0.961 1.00 0.00 O ATOM 168 CB GLN A 12 -0.542 0.051 2.244 1.00 0.00 C ATOM 169 CG GLN A 12 0.360 -0.522 3.352 1.00 0.00 C ATOM 170 CD GLN A 12 -0.412 -1.569 4.162 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.716 -1.354 5.341 1.00 0.00 O ATOM 172 NE2 GLN A 12 -0.729 -2.726 3.504 1.00 0.00 N ATOM 0 H GLN A 12 -1.774 1.315 0.568 1.00 0.00 H new ATOM 0 HA GLN A 12 0.571 1.908 2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.456 0.433 2.699 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.833 -0.759 1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.250 -0.973 2.912 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.700 0.280 4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.453 -2.851 2.530 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.241 -3.464 3.987 1.00 0.00 H new ATOM 181 N VAL A 13 0.885 0.451 -0.806 1.00 0.00 N ATOM 182 CA VAL A 13 1.800 -0.063 -1.806 1.00 0.00 C ATOM 183 C VAL A 13 2.855 0.970 -2.122 1.00 0.00 C ATOM 184 O VAL A 13 3.990 0.637 -2.456 1.00 0.00 O ATOM 185 CB VAL A 13 1.075 -0.501 -3.078 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.055 -1.104 -4.109 1.00 0.00 C ATOM 187 CG2 VAL A 13 -0.005 -1.533 -2.695 1.00 0.00 C ATOM 0 H VAL A 13 -0.027 0.697 -1.192 1.00 0.00 H new ATOM 0 HA VAL A 13 2.280 -0.950 -1.391 1.00 0.00 H new ATOM 0 HB VAL A 13 0.615 0.370 -3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.505 -1.405 -5.001 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.804 -0.359 -4.378 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.548 -1.974 -3.676 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.533 -1.857 -3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.466 -2.394 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.713 -1.079 -2.001 1.00 0.00 H new ATOM 197 N LYS A 14 2.499 2.262 -1.969 1.00 0.00 N ATOM 198 CA LYS A 14 3.383 3.381 -2.220 1.00 0.00 C ATOM 199 C LYS A 14 4.322 3.565 -1.053 1.00 0.00 C ATOM 200 O LYS A 14 5.406 4.116 -1.225 1.00 0.00 O ATOM 201 CB LYS A 14 2.659 4.730 -2.457 1.00 0.00 C ATOM 202 CG LYS A 14 1.911 4.847 -3.800 1.00 0.00 C ATOM 203 CD LYS A 14 0.532 4.170 -3.833 1.00 0.00 C ATOM 204 CE LYS A 14 -0.284 4.465 -5.099 1.00 0.00 C ATOM 205 NZ LYS A 14 0.349 3.869 -6.298 1.00 0.00 N ATOM 0 H LYS A 14 1.569 2.545 -1.661 1.00 0.00 H new ATOM 0 HA LYS A 14 3.911 3.126 -3.139 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.946 4.889 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.393 5.533 -2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.787 5.903 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.532 4.413 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.667 3.092 -3.744 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.039 4.493 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.293 4.070 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.376 5.543 -5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.225 4.085 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.303 4.265 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.414 2.838 -6.180 1.00 0.00 H new ATOM 219 N VAL A 15 3.933 3.084 0.155 1.00 0.00 N ATOM 220 CA VAL A 15 4.739 3.129 1.358 1.00 0.00 C ATOM 221 C VAL A 15 5.802 2.058 1.266 1.00 0.00 C ATOM 222 O VAL A 15 6.932 2.251 1.713 1.00 0.00 O ATOM 223 CB VAL A 15 3.907 2.933 2.623 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.786 3.039 3.888 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.787 3.995 2.648 1.00 0.00 C ATOM 0 H VAL A 15 3.023 2.647 0.302 1.00 0.00 H new ATOM 0 HA VAL A 15 5.193 4.118 1.429 1.00 0.00 H new ATOM 0 HB VAL A 15 3.469 1.935 2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.167 2.895 4.774 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.561 2.273 3.858 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.251 4.024 3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.184 3.867 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.230 4.991 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.155 3.878 1.768 1.00 0.00 H new ATOM 235 N PHE A 16 5.458 0.906 0.639 1.00 0.00 N ATOM 236 CA PHE A 16 6.356 -0.208 0.426 1.00 0.00 C ATOM 237 C PHE A 16 7.407 0.133 -0.599 1.00 0.00 C ATOM 238 O PHE A 16 8.525 -0.367 -0.525 1.00 0.00 O ATOM 239 CB PHE A 16 5.622 -1.480 -0.082 1.00 0.00 C ATOM 240 CG PHE A 16 4.644 -2.072 0.908 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.818 -2.000 2.306 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.537 -2.783 0.410 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.905 -2.613 3.174 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.623 -3.394 1.275 1.00 0.00 C ATOM 245 CZ PHE A 16 2.810 -3.312 2.659 1.00 0.00 C ATOM 0 H PHE A 16 4.523 0.743 0.267 1.00 0.00 H new ATOM 0 HA PHE A 16 6.804 -0.409 1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.088 -1.235 -1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.365 -2.236 -0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.665 -1.466 2.712 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.390 -2.858 -0.657 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.048 -2.545 4.242 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.774 -3.928 0.875 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.109 -3.788 3.329 1.00 0.00 H new ATOM 255 N ASN A 17 7.074 1.007 -1.576 1.00 0.00 N ATOM 256 CA ASN A 17 7.983 1.401 -2.631 1.00 0.00 C ATOM 257 C ASN A 17 8.787 2.610 -2.224 1.00 0.00 C ATOM 258 O ASN A 17 9.773 2.940 -2.878 1.00 0.00 O ATOM 259 CB ASN A 17 7.236 1.767 -3.940 1.00 0.00 C ATOM 260 CG ASN A 17 6.498 0.544 -4.506 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.836 -0.609 -4.214 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.463 0.823 -5.357 1.00 0.00 N ATOM 0 H ASN A 17 6.158 1.451 -1.638 1.00 0.00 H new ATOM 0 HA ASN A 17 8.630 0.541 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.524 2.569 -3.746 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.946 2.142 -4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.932 0.062 -5.781 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.222 1.792 -5.567 1.00 0.00 H new ATOM 269 N HIS A 18 8.395 3.296 -1.125 1.00 0.00 N ATOM 270 CA HIS A 18 9.078 4.469 -0.637 1.00 0.00 C ATOM 271 C HIS A 18 10.282 4.034 0.152 1.00 0.00 C ATOM 272 O HIS A 18 11.413 4.379 -0.190 1.00 0.00 O ATOM 273 CB HIS A 18 8.173 5.355 0.252 1.00 0.00 C ATOM 274 CG HIS A 18 8.848 6.620 0.703 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.956 7.768 -0.052 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.531 6.868 1.852 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.685 8.649 0.678 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.057 8.148 1.841 1.00 0.00 N ATOM 0 H HIS A 18 7.586 3.031 -0.563 1.00 0.00 H new ATOM 0 HA HIS A 18 9.370 5.069 -1.499 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.268 5.610 -0.300 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.862 4.784 1.127 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.647 6.163 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.933 9.646 0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.609 8.602 2.569 1.00 0.00 H new ATOM 286 N GLY A 19 10.051 3.257 1.234 1.00 0.00 N ATOM 287 CA GLY A 19 11.082 2.865 2.161 1.00 0.00 C ATOM 288 C GLY A 19 11.724 1.561 1.789 1.00 0.00 C ATOM 289 O GLY A 19 12.651 1.136 2.477 1.00 0.00 O ATOM 0 H GLY A 19 9.128 2.893 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.844 3.643 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.655 2.784 3.161 1.00 0.00 H new