USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 8 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.595 K(o=0.59,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N GLY A 7 5.777 3.681 -0.695 1.00 0.00 N ATOM 86 CA GLY A 7 7.179 3.507 -0.268 1.00 0.00 C ATOM 87 C GLY A 7 7.389 2.547 0.914 1.00 0.00 C ATOM 88 O GLY A 7 8.531 2.355 1.330 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.758 3.144 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.584 4.483 0.001 1.00 0.00 H new ATOM 92 N GLN A 8 6.299 1.972 1.444 1.00 0.00 N ATOM 93 CA GLN A 8 6.199 1.180 2.683 1.00 0.00 C ATOM 94 C GLN A 8 6.353 2.067 3.943 1.00 0.00 C ATOM 95 O GLN A 8 6.847 3.192 3.868 1.00 0.00 O ATOM 96 CB GLN A 8 7.096 -0.073 2.668 1.00 0.00 C ATOM 97 CG GLN A 8 6.714 -1.011 1.504 1.00 0.00 C ATOM 98 CD GLN A 8 7.522 -2.313 1.475 1.00 0.00 C ATOM 99 OE1 GLN A 8 8.022 -2.811 2.480 1.00 0.00 O ATOM 100 NE2 GLN A 8 7.695 -2.922 0.318 1.00 0.00 N ATOM 0 H GLN A 8 5.393 2.054 0.983 1.00 0.00 H new ATOM 0 HA GLN A 8 5.187 0.779 2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.140 0.224 2.573 1.00 0.00 H new ATOM 0 HB3 GLN A 8 7.001 -0.605 3.615 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.654 -1.253 1.576 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.857 -0.483 0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.290 -2.528 -0.531 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.234 -3.787 0.272 1.00 0.00 H new ATOM 107 N SER A 9 5.862 1.588 5.096 1.00 0.00 N ATOM 108 CA SER A 9 5.712 2.353 6.359 1.00 0.00 C ATOM 109 C SER A 9 4.539 3.362 6.270 1.00 0.00 C ATOM 110 O SER A 9 4.718 4.586 6.236 1.00 0.00 O ATOM 111 CB SER A 9 7.040 2.988 6.824 1.00 0.00 C ATOM 112 OG SER A 9 7.003 3.278 8.218 1.00 0.00 O ATOM 0 H SER A 9 5.545 0.623 5.186 1.00 0.00 H new ATOM 0 HA SER A 9 5.447 1.645 7.145 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.866 2.310 6.611 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.226 3.904 6.263 1.00 0.00 H new ATOM 0 HG SER A 9 7.855 3.678 8.492 1.00 0.00 H new ATOM 117 N TRP A 10 3.309 2.827 6.204 1.00 0.00 N ATOM 118 CA TRP A 10 2.044 3.578 6.065 1.00 0.00 C ATOM 119 C TRP A 10 0.861 2.795 6.666 1.00 0.00 C ATOM 120 O TRP A 10 0.174 3.312 7.549 1.00 0.00 O ATOM 121 CB TRP A 10 1.801 3.946 4.587 1.00 0.00 C ATOM 122 CG TRP A 10 1.680 2.792 3.636 1.00 0.00 C ATOM 123 CD1 TRP A 10 2.707 2.016 3.237 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.497 2.243 2.976 1.00 0.00 C ATOM 125 NE1 TRP A 10 2.241 0.982 2.454 1.00 0.00 N ATOM 126 CE2 TRP A 10 0.892 1.091 2.235 1.00 0.00 C ATOM 127 CE3 TRP A 10 -0.875 2.566 2.961 1.00 0.00 C ATOM 128 CZ2 TRP A 10 -0.008 0.301 1.515 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.782 1.837 2.161 1.00 0.00 C ATOM 130 CH2 TRP A 10 -1.352 0.704 1.440 1.00 0.00 C ATOM 0 H TRP A 10 3.159 1.819 6.248 1.00 0.00 H new ATOM 0 HA TRP A 10 2.127 4.506 6.631 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.889 4.540 4.526 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.619 4.584 4.252 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.743 2.180 3.493 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.825 0.232 2.085 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.237 3.382 3.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.323 -0.603 1.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.814 2.150 2.101 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.052 0.149 0.833 1.00 0.00 H new ATOM 140 N LYS A 11 0.669 1.531 6.246 1.00 0.00 N ATOM 141 CA LYS A 11 -0.269 0.576 6.873 1.00 0.00 C ATOM 142 C LYS A 11 0.095 -0.914 6.670 1.00 0.00 C ATOM 143 O LYS A 11 -0.055 -1.689 7.611 1.00 0.00 O ATOM 144 CB LYS A 11 -1.740 0.896 6.515 1.00 0.00 C ATOM 145 CG LYS A 11 -2.213 0.473 5.116 1.00 0.00 C ATOM 146 CD LYS A 11 -2.983 -0.855 5.081 1.00 0.00 C ATOM 147 CE LYS A 11 -3.353 -1.197 3.624 1.00 0.00 C ATOM 148 NZ LYS A 11 -4.820 -1.412 3.442 1.00 0.00 N ATOM 0 H LYS A 11 1.168 1.136 5.449 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.159 0.726 7.947 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.383 0.415 7.252 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.889 1.971 6.615 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.849 1.259 4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.345 0.393 4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.375 -1.652 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.885 -0.781 5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.023 -0.390 2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.817 -2.095 3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.017 -1.639 2.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.133 -2.200 4.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.333 -0.547 3.708 1.00 0.00 H new ATOM 158 N GLU A 12 0.571 -1.286 5.466 1.00 0.00 N ATOM 159 CA GLU A 12 0.946 -2.638 4.988 1.00 0.00 C ATOM 160 C GLU A 12 0.105 -3.807 5.550 1.00 0.00 C ATOM 161 O GLU A 12 0.346 -4.316 6.646 1.00 0.00 O ATOM 162 CB GLU A 12 2.436 -2.928 5.221 1.00 0.00 C ATOM 163 CG GLU A 12 3.403 -2.112 4.353 1.00 0.00 C ATOM 164 CD GLU A 12 3.355 -2.514 2.870 1.00 0.00 C ATOM 165 OE1 GLU A 12 3.602 -3.700 2.545 1.00 0.00 O ATOM 166 OE2 GLU A 12 3.102 -1.631 2.019 1.00 0.00 O ATOM 0 H GLU A 12 0.717 -0.589 4.736 1.00 0.00 H new ATOM 0 HA GLU A 12 0.725 -2.596 3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.667 -2.740 6.270 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.616 -3.988 5.040 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.162 -1.053 4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.418 -2.242 4.727 1.00 0.00 H new ATOM 171 N ASN A 13 -0.846 -4.286 4.747 1.00 0.00 N ATOM 172 CA ASN A 13 -1.737 -5.426 5.043 1.00 0.00 C ATOM 173 C ASN A 13 -1.981 -6.255 3.766 1.00 0.00 C ATOM 174 O ASN A 13 -1.650 -7.441 3.713 1.00 0.00 O ATOM 175 CB ASN A 13 -3.082 -4.919 5.622 1.00 0.00 C ATOM 176 CG ASN A 13 -3.198 -4.934 7.149 1.00 0.00 C ATOM 177 OD1 ASN A 13 -4.231 -5.301 7.698 1.00 0.00 O ATOM 178 ND2 ASN A 13 -2.182 -4.537 7.891 1.00 0.00 N ATOM 0 H ASN A 13 -1.030 -3.877 3.831 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.257 -6.063 5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.244 -3.899 5.274 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.886 -5.528 5.209 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.262 -4.538 8.908 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.316 -4.229 7.448 1.00 0.00 H new ATOM 184 N SER A 14 -2.539 -5.633 2.722 1.00 0.00 N ATOM 185 CA SER A 14 -2.791 -6.266 1.417 1.00 0.00 C ATOM 186 C SER A 14 -1.486 -6.561 0.640 1.00 0.00 C ATOM 187 O SER A 14 -0.512 -5.809 0.784 1.00 0.00 O ATOM 188 CB SER A 14 -3.664 -5.346 0.539 1.00 0.00 C ATOM 189 OG SER A 14 -4.779 -4.827 1.261 1.00 0.00 O ATOM 0 H SER A 14 -2.835 -4.657 2.758 1.00 0.00 H new ATOM 0 HA SER A 14 -3.297 -7.209 1.626 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.059 -4.521 0.163 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.020 -5.902 -0.329 1.00 0.00 H new ATOM 0 HG SER A 14 -5.308 -4.248 0.674 1.00 0.00 H new ATOM 194 N PRO A 15 -1.468 -7.588 -0.237 1.00 0.00 N ATOM 195 CA PRO A 15 -0.370 -7.816 -1.179 1.00 0.00 C ATOM 196 C PRO A 15 -0.428 -6.861 -2.388 1.00 0.00 C ATOM 197 O PRO A 15 0.543 -6.801 -3.141 1.00 0.00 O ATOM 198 CB PRO A 15 -0.525 -9.279 -1.608 1.00 0.00 C ATOM 199 CG PRO A 15 -2.038 -9.496 -1.565 1.00 0.00 C ATOM 200 CD PRO A 15 -2.471 -8.642 -0.372 1.00 0.00 C ATOM 0 HA PRO A 15 0.599 -7.620 -0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.122 -9.451 -2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.002 -9.955 -0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.519 -9.174 -2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.292 -10.547 -1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.461 -8.218 -0.537 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.529 -9.243 0.536 1.00 0.00 H new ATOM 205 N LEU A 16 -1.566 -6.162 -2.594 1.00 0.00 N ATOM 206 CA LEU A 16 -1.882 -5.143 -3.621 1.00 0.00 C ATOM 207 C LEU A 16 -1.566 -5.559 -5.073 1.00 0.00 C ATOM 208 O LEU A 16 -1.476 -4.732 -5.980 1.00 0.00 O ATOM 209 CB LEU A 16 -1.350 -3.750 -3.211 1.00 0.00 C ATOM 210 CG LEU A 16 0.174 -3.585 -3.369 1.00 0.00 C ATOM 211 CD1 LEU A 16 0.523 -2.322 -4.169 1.00 0.00 C ATOM 212 CD2 LEU A 16 0.887 -3.534 -2.009 1.00 0.00 C ATOM 0 H LEU A 16 -2.368 -6.313 -1.983 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.969 -5.062 -3.646 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.851 -2.991 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.619 -3.562 -2.171 1.00 0.00 H new ATOM 0 HG LEU A 16 0.522 -4.462 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.606 -2.237 -4.261 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.078 -2.386 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.133 -1.445 -3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.959 -3.417 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.510 -2.690 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.698 -4.459 -1.464 1.00 0.00 H new ATOM 223 N ASN A 17 -1.383 -6.867 -5.263 1.00 0.00 N ATOM 224 CA ASN A 17 -1.088 -7.556 -6.522 1.00 0.00 C ATOM 225 C ASN A 17 0.353 -7.295 -7.033 1.00 0.00 C ATOM 226 O ASN A 17 0.592 -7.181 -8.237 1.00 0.00 O ATOM 227 CB ASN A 17 -2.226 -7.318 -7.546 1.00 0.00 C ATOM 228 CG ASN A 17 -2.835 -8.636 -8.010 1.00 0.00 C ATOM 229 OD1 ASN A 17 -2.603 -9.104 -9.119 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.620 -9.280 -7.160 1.00 0.00 N ATOM 0 H ASN A 17 -1.441 -7.522 -4.483 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.079 -8.631 -6.344 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.999 -6.696 -7.096 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.837 -6.772 -8.405 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.037 -10.172 -7.426 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.808 -8.884 -6.239 1.00 0.00 H new ATOM 236 N VAL A 18 1.331 -7.220 -6.111 1.00 0.00 N ATOM 237 CA VAL A 18 2.783 -7.148 -6.424 1.00 0.00 C ATOM 238 C VAL A 18 3.252 -8.328 -7.305 1.00 0.00 C ATOM 239 O VAL A 18 4.119 -8.137 -8.159 1.00 0.00 O ATOM 240 CB VAL A 18 3.625 -7.080 -5.120 1.00 0.00 C ATOM 241 CG1 VAL A 18 5.123 -7.391 -5.293 1.00 0.00 C ATOM 242 CG2 VAL A 18 3.519 -5.683 -4.489 1.00 0.00 C ATOM 0 H VAL A 18 1.138 -7.207 -5.109 1.00 0.00 H new ATOM 0 HA VAL A 18 2.939 -6.233 -6.995 1.00 0.00 H new ATOM 0 HB VAL A 18 3.200 -7.858 -4.486 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.624 -7.318 -4.328 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.242 -8.400 -5.688 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.565 -6.676 -5.986 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.114 -5.650 -3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.891 -4.937 -5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.477 -5.469 -4.251 1.00 0.00 H new ATOM 252 N SER A 19 2.677 -9.526 -7.112 1.00 0.00 N ATOM 253 CA SER A 19 3.017 -10.776 -7.825 1.00 0.00 C ATOM 254 C SER A 19 2.954 -10.669 -9.356 1.00 0.00 C ATOM 255 O SER A 19 3.969 -10.997 -10.015 1.00 0.00 O ATOM 256 CB SER A 19 2.102 -11.913 -7.362 1.00 0.00 C ATOM 257 OG SER A 19 2.200 -12.062 -5.951 1.00 0.00 O ATOM 258 OXT SER A 19 1.890 -10.295 -9.906 1.00 0.00 O ATOM 0 H SER A 19 1.932 -9.660 -6.428 1.00 0.00 H new ATOM 0 HA SER A 19 4.057 -10.982 -7.571 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.071 -11.701 -7.644 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.383 -12.843 -7.856 1.00 0.00 H new ATOM 0 HG SER A 19 1.612 -12.789 -5.657 1.00 0.00 H new