USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 97 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 6 ASN : amide:sc= -0.0376 X(o=-0.038,f=-0.038) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0746 X(o=-0.075,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -11.042 -4.874 5.401 1.00 0.00 N ATOM 84 CA ASN A 6 -10.111 -4.198 6.273 1.00 0.00 C ATOM 85 C ASN A 6 -8.702 -4.595 5.937 1.00 0.00 C ATOM 86 O ASN A 6 -7.831 -3.737 5.814 1.00 0.00 O ATOM 87 CB ASN A 6 -10.400 -4.422 7.786 1.00 0.00 C ATOM 88 CG ASN A 6 -10.483 -5.900 8.213 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.499 -6.465 8.704 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.689 -6.520 8.031 1.00 0.00 N ATOM 0 HA ASN A 6 -10.242 -3.130 6.097 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.618 -3.933 8.368 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.340 -3.931 8.039 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.808 -7.495 8.305 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.469 -6.007 7.621 1.00 0.00 H new ATOM 97 N PHE A 7 -8.462 -5.915 5.737 1.00 0.00 N ATOM 98 CA PHE A 7 -7.198 -6.447 5.281 1.00 0.00 C ATOM 99 C PHE A 7 -7.148 -6.321 3.776 1.00 0.00 C ATOM 100 O PHE A 7 -6.111 -6.558 3.160 1.00 0.00 O ATOM 101 CB PHE A 7 -7.008 -7.928 5.715 1.00 0.00 C ATOM 102 CG PHE A 7 -5.611 -8.437 5.442 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.500 -7.860 6.082 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.397 -9.475 4.515 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.202 -8.298 5.793 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.100 -9.915 4.224 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.002 -9.324 4.861 1.00 0.00 C ATOM 0 H PHE A 7 -9.168 -6.634 5.897 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.385 -5.881 5.735 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.224 -8.022 6.779 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.728 -8.553 5.187 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.649 -7.071 6.804 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.241 -9.936 4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.356 -7.845 6.288 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.947 -10.710 3.509 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.001 -9.659 4.634 1.00 0.00 H new ATOM 117 N GLY A 8 -8.273 -5.881 3.160 1.00 0.00 N ATOM 118 CA GLY A 8 -8.380 -5.616 1.747 1.00 0.00 C ATOM 119 C GLY A 8 -7.967 -4.206 1.436 1.00 0.00 C ATOM 120 O GLY A 8 -8.383 -3.645 0.425 1.00 0.00 O ATOM 0 H GLY A 8 -9.141 -5.703 3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.752 -6.314 1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.406 -5.780 1.418 1.00 0.00 H new ATOM 124 N HIS A 9 -7.119 -3.612 2.303 1.00 0.00 N ATOM 125 CA HIS A 9 -6.429 -2.372 2.059 1.00 0.00 C ATOM 126 C HIS A 9 -4.963 -2.691 1.990 1.00 0.00 C ATOM 127 O HIS A 9 -4.238 -2.150 1.156 1.00 0.00 O ATOM 128 CB HIS A 9 -6.653 -1.330 3.180 1.00 0.00 C ATOM 129 CG HIS A 9 -8.104 -1.002 3.406 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.994 -0.656 2.413 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.810 -0.949 4.569 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.185 -0.417 3.019 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.121 -0.581 4.327 1.00 0.00 N ATOM 0 H HIS A 9 -6.904 -4.013 3.216 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.812 -1.937 1.136 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.224 -1.707 4.108 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.116 -0.415 2.929 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.402 -1.165 5.546 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.081 -0.126 2.492 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.871 -0.463 5.008 1.00 0.00 H new ATOM 141 N ILE A 10 -4.506 -3.592 2.891 1.00 0.00 N ATOM 142 CA ILE A 10 -3.121 -3.938 3.116 1.00 0.00 C ATOM 143 C ILE A 10 -2.630 -4.842 2.025 1.00 0.00 C ATOM 144 O ILE A 10 -1.525 -4.662 1.522 1.00 0.00 O ATOM 145 CB ILE A 10 -2.888 -4.574 4.494 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.179 -3.556 5.628 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.432 -5.086 4.630 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.614 -3.571 6.159 1.00 0.00 C ATOM 0 H ILE A 10 -5.139 -4.111 3.499 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.549 -3.010 3.099 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.572 -5.418 4.584 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.499 -3.754 6.457 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.953 -2.554 5.263 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.294 -5.532 5.615 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.236 -5.835 3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.740 -4.252 4.509 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.718 -2.826 6.948 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.305 -3.340 5.348 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.843 -4.558 6.560 1.00 0.00 H new ATOM 160 N GLN A 11 -3.444 -5.837 1.621 1.00 0.00 N ATOM 161 CA GLN A 11 -3.057 -6.806 0.615 1.00 0.00 C ATOM 162 C GLN A 11 -3.137 -6.203 -0.765 1.00 0.00 C ATOM 163 O GLN A 11 -2.419 -6.621 -1.670 1.00 0.00 O ATOM 164 CB GLN A 11 -3.893 -8.110 0.666 1.00 0.00 C ATOM 165 CG GLN A 11 -5.356 -7.972 0.205 1.00 0.00 C ATOM 166 CD GLN A 11 -6.149 -9.238 0.549 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.059 -9.201 1.384 1.00 0.00 O ATOM 168 NE2 GLN A 11 -5.789 -10.374 -0.123 1.00 0.00 N ATOM 0 H GLN A 11 -4.384 -5.979 1.991 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.026 -7.078 0.841 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.403 -8.861 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.886 -8.487 1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.814 -7.107 0.684 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.390 -7.796 -0.870 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.029 -10.345 -0.802 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.281 -11.250 0.055 1.00 0.00 H new ATOM 177 N VAL A 12 -4.009 -5.180 -0.937 1.00 0.00 N ATOM 178 CA VAL A 12 -4.297 -4.531 -2.193 1.00 0.00 C ATOM 179 C VAL A 12 -3.192 -3.565 -2.539 1.00 0.00 C ATOM 180 O VAL A 12 -2.968 -3.267 -3.712 1.00 0.00 O ATOM 181 CB VAL A 12 -5.658 -3.842 -2.143 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.943 -2.999 -3.406 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.727 -4.943 -1.973 1.00 0.00 C ATOM 0 H VAL A 12 -4.540 -4.786 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.345 -5.282 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.675 -3.143 -1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.924 -2.531 -3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.180 -2.227 -3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.926 -3.643 -4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.716 -4.487 -1.933 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.678 -5.631 -2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.542 -5.490 -1.048 1.00 0.00 H new ATOM 193 N LYS A 13 -2.444 -3.070 -1.527 1.00 0.00 N ATOM 194 CA LYS A 13 -1.409 -2.081 -1.732 1.00 0.00 C ATOM 195 C LYS A 13 -0.171 -2.644 -2.303 1.00 0.00 C ATOM 196 O LYS A 13 0.590 -1.955 -2.978 1.00 0.00 O ATOM 197 CB LYS A 13 -1.076 -1.277 -0.459 1.00 0.00 C ATOM 198 CG LYS A 13 -0.104 -1.895 0.559 1.00 0.00 C ATOM 199 CD LYS A 13 1.335 -1.401 0.351 1.00 0.00 C ATOM 200 CE LYS A 13 2.361 -2.138 1.216 1.00 0.00 C ATOM 201 NZ LYS A 13 3.732 -1.647 0.945 1.00 0.00 N ATOM 0 H LYS A 13 -2.555 -3.356 -0.554 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.837 -1.395 -2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.665 -0.316 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.013 -1.071 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.430 -1.647 1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.131 -2.981 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.604 -1.519 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.381 -0.335 0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.122 -1.997 2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.308 -3.208 1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.410 -2.162 1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.965 -1.804 -0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.785 -0.630 1.158 1.00 0.00 H new ATOM 215 N VAL A 14 0.027 -3.941 -2.053 1.00 0.00 N ATOM 216 CA VAL A 14 1.132 -4.715 -2.533 1.00 0.00 C ATOM 217 C VAL A 14 0.977 -4.888 -4.015 1.00 0.00 C ATOM 218 O VAL A 14 1.939 -4.946 -4.778 1.00 0.00 O ATOM 219 CB VAL A 14 1.084 -6.105 -1.912 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.218 -6.995 -2.445 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.089 -5.955 -0.383 1.00 0.00 C ATOM 0 H VAL A 14 -0.618 -4.488 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 14 2.066 -4.213 -2.281 1.00 0.00 H new ATOM 0 HB VAL A 14 0.166 -6.618 -2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.156 -7.980 -1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.124 -7.095 -3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.180 -6.542 -2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.055 -6.941 0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.997 -5.439 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.219 -5.378 -0.071 1.00 0.00 H new ATOM 231 N PHE A 15 -0.304 -4.965 -4.410 1.00 0.00 N ATOM 232 CA PHE A 15 -0.737 -5.287 -5.753 1.00 0.00 C ATOM 233 C PHE A 15 -0.659 -4.045 -6.598 1.00 0.00 C ATOM 234 O PHE A 15 -0.437 -4.119 -7.805 1.00 0.00 O ATOM 235 CB PHE A 15 -2.188 -5.838 -5.828 1.00 0.00 C ATOM 236 CG PHE A 15 -2.437 -7.074 -4.988 1.00 0.00 C ATOM 237 CD1 PHE A 15 -1.421 -7.952 -4.550 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.768 -7.374 -4.643 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.731 -9.077 -3.776 1.00 0.00 C ATOM 240 CE2 PHE A 15 -4.080 -8.497 -3.867 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.061 -9.350 -3.433 1.00 0.00 C ATOM 0 H PHE A 15 -1.082 -4.797 -3.772 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.075 -6.074 -6.114 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.877 -5.055 -5.512 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.422 -6.068 -6.867 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.393 -7.753 -4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.563 -6.727 -4.983 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.943 -9.736 -3.443 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.107 -8.704 -3.604 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.299 -10.217 -2.835 1.00 0.00 H new ATOM 251 N ASN A 16 -0.817 -2.866 -5.950 1.00 0.00 N ATOM 252 CA ASN A 16 -0.719 -1.566 -6.562 1.00 0.00 C ATOM 253 C ASN A 16 0.741 -1.254 -6.795 1.00 0.00 C ATOM 254 O ASN A 16 1.112 -0.802 -7.877 1.00 0.00 O ATOM 255 CB ASN A 16 -1.363 -0.481 -5.654 1.00 0.00 C ATOM 256 CG ASN A 16 -1.441 0.891 -6.343 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.764 1.840 -5.930 1.00 0.00 O ATOM 258 ND2 ASN A 16 -2.291 0.979 -7.411 1.00 0.00 N ATOM 0 H ASN A 16 -1.023 -2.818 -4.952 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.256 -1.568 -7.511 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.366 -0.799 -5.369 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.784 -0.390 -4.735 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.391 1.862 -7.912 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.825 0.162 -7.707 1.00 0.00 H new ATOM 265 N HIS A 17 1.595 -1.502 -5.768 1.00 0.00 N ATOM 266 CA HIS A 17 2.989 -1.206 -5.735 1.00 0.00 C ATOM 267 C HIS A 17 3.747 -1.991 -6.768 1.00 0.00 C ATOM 268 O HIS A 17 4.305 -1.434 -7.712 1.00 0.00 O ATOM 269 CB HIS A 17 3.588 -1.458 -4.326 1.00 0.00 C ATOM 270 CG HIS A 17 4.992 -0.948 -4.172 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.846 -1.283 -3.143 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.668 -0.050 -4.936 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.991 -0.584 -3.344 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.930 0.178 -4.420 1.00 0.00 N ATOM 0 H HIS A 17 1.276 -1.941 -4.905 1.00 0.00 H new ATOM 0 HA HIS A 17 3.093 -0.147 -5.969 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.953 -0.981 -3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.574 -2.528 -4.120 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.273 0.421 -5.824 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.854 -0.644 -2.697 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.652 0.797 -4.788 1.00 0.00 H new