USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.838 X(o=-0.84,f=-0.87) USER MOD Single : A 15 GLN :FLIP amide:sc= -1.28 F(o=-3.1!,f=-1.3) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.232 -0.050 0.497 1.00 0.00 N ATOM 94 CA GLU A 7 -13.526 -0.526 1.703 1.00 0.00 C ATOM 95 C GLU A 7 -12.158 -1.072 1.308 1.00 0.00 C ATOM 96 O GLU A 7 -11.185 -0.874 2.006 1.00 0.00 O ATOM 97 CB GLU A 7 -14.374 -1.618 2.379 1.00 0.00 C ATOM 98 CG GLU A 7 -14.170 -1.573 3.891 1.00 0.00 C ATOM 99 CD GLU A 7 -14.690 -2.867 4.520 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.525 -3.508 3.903 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.243 -3.198 5.606 1.00 0.00 O ATOM 0 HA GLU A 7 -13.380 0.295 2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.428 -1.472 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.093 -2.599 1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.112 -1.445 4.121 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.694 -0.716 4.313 1.00 0.00 H new ATOM 108 N GLN A 8 -12.069 -1.738 0.185 1.00 0.00 N ATOM 109 CA GLN A 8 -10.748 -2.271 -0.251 1.00 0.00 C ATOM 110 C GLN A 8 -9.716 -1.154 -0.100 1.00 0.00 C ATOM 111 O GLN A 8 -8.619 -1.356 0.360 1.00 0.00 O ATOM 112 CB GLN A 8 -10.832 -2.717 -1.715 1.00 0.00 C ATOM 113 CG GLN A 8 -12.170 -3.422 -1.962 1.00 0.00 C ATOM 114 CD GLN A 8 -12.075 -4.283 -3.223 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.355 -3.822 -4.313 1.00 0.00 O ATOM 116 NE2 GLN A 8 -11.685 -5.523 -3.118 1.00 0.00 N ATOM 0 H GLN A 8 -12.849 -1.934 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.461 -3.130 0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.737 -1.854 -2.374 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.007 -3.389 -1.949 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.428 -4.043 -1.105 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.965 -2.685 -2.073 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.451 -5.908 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.614 -6.108 -3.951 1.00 0.00 H new ATOM 125 N VAL A 9 -10.100 0.036 -0.458 1.00 0.00 N ATOM 126 CA VAL A 9 -9.203 1.208 -0.317 1.00 0.00 C ATOM 127 C VAL A 9 -8.698 1.269 1.118 1.00 0.00 C ATOM 128 O VAL A 9 -7.553 1.006 1.410 1.00 0.00 O ATOM 129 CB VAL A 9 -10.013 2.476 -0.582 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.130 3.701 -0.367 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.561 2.451 -2.008 1.00 0.00 C ATOM 0 H VAL A 9 -11.017 0.248 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.370 1.126 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.853 2.524 0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.709 4.605 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.766 3.712 0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.282 3.663 -1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.138 3.357 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.733 2.398 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.204 1.580 -2.136 1.00 0.00 H new ATOM 141 N ASP A 10 -9.565 1.607 2.020 1.00 0.00 N ATOM 142 CA ASP A 10 -9.169 1.691 3.449 1.00 0.00 C ATOM 143 C ASP A 10 -8.355 0.457 3.819 1.00 0.00 C ATOM 144 O ASP A 10 -7.415 0.536 4.573 1.00 0.00 O ATOM 145 CB ASP A 10 -10.436 1.771 4.288 1.00 0.00 C ATOM 146 CG ASP A 10 -10.083 1.732 5.776 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.621 2.740 6.282 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.283 0.693 6.383 1.00 0.00 O ATOM 0 H ASP A 10 -10.542 1.831 1.829 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.556 2.574 3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.977 2.689 4.058 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.098 0.941 4.041 1.00 0.00 H new ATOM 153 N LYS A 11 -8.685 -0.674 3.261 1.00 0.00 N ATOM 154 CA LYS A 11 -7.896 -1.903 3.555 1.00 0.00 C ATOM 155 C LYS A 11 -6.570 -1.802 2.812 1.00 0.00 C ATOM 156 O LYS A 11 -5.522 -2.117 3.334 1.00 0.00 O ATOM 157 CB LYS A 11 -8.633 -3.142 3.056 1.00 0.00 C ATOM 158 CG LYS A 11 -9.950 -3.313 3.809 1.00 0.00 C ATOM 159 CD LYS A 11 -10.583 -4.655 3.423 1.00 0.00 C ATOM 160 CE LYS A 11 -12.050 -4.668 3.854 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.631 -6.022 3.618 1.00 0.00 N ATOM 0 H LYS A 11 -9.465 -0.801 2.616 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.745 -1.987 4.631 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.826 -3.053 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.009 -4.025 3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.775 -3.276 4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.629 -2.495 3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.508 -4.809 2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.045 -5.474 3.901 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.132 -4.405 4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.610 -3.919 3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.629 -6.028 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.567 -6.256 2.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.103 -6.727 4.171 1.00 0.00 H new ATOM 175 N LEU A 12 -6.612 -1.349 1.592 1.00 0.00 N ATOM 176 CA LEU A 12 -5.368 -1.204 0.809 1.00 0.00 C ATOM 177 C LEU A 12 -4.427 -0.331 1.617 1.00 0.00 C ATOM 178 O LEU A 12 -3.331 -0.722 1.952 1.00 0.00 O ATOM 179 CB LEU A 12 -5.700 -0.544 -0.513 1.00 0.00 C ATOM 180 CG LEU A 12 -6.448 -1.478 -1.517 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.669 -1.505 -2.820 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.599 -2.936 -1.048 1.00 0.00 C ATOM 0 H LEU A 12 -7.464 -1.072 1.105 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.902 -2.169 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.314 0.336 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.777 -0.195 -0.976 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.452 -1.066 -1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.177 -2.153 -3.534 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.606 -0.496 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.664 -1.886 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.130 -3.509 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.612 -3.371 -0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.162 -2.962 -0.115 1.00 0.00 H new ATOM 194 N ILE A 13 -4.871 0.840 1.968 1.00 0.00 N ATOM 195 CA ILE A 13 -4.049 1.747 2.801 1.00 0.00 C ATOM 196 C ILE A 13 -3.295 0.927 3.866 1.00 0.00 C ATOM 197 O ILE A 13 -2.105 1.079 4.056 1.00 0.00 O ATOM 198 CB ILE A 13 -5.027 2.725 3.463 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.214 3.959 2.574 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.515 3.152 4.841 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.822 3.574 1.223 1.00 0.00 C ATOM 0 H ILE A 13 -5.785 1.211 1.707 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.306 2.282 2.210 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.986 2.222 3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.861 4.679 3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.253 4.448 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.224 3.846 5.293 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.410 2.274 5.478 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.547 3.641 4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.944 4.468 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.161 2.873 0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.794 3.107 1.381 1.00 0.00 H new ATOM 213 N GLN A 14 -3.987 0.062 4.557 1.00 0.00 N ATOM 214 CA GLN A 14 -3.317 -0.756 5.593 1.00 0.00 C ATOM 215 C GLN A 14 -2.170 -1.523 4.952 1.00 0.00 C ATOM 216 O GLN A 14 -1.053 -1.503 5.431 1.00 0.00 O ATOM 217 CB GLN A 14 -4.309 -1.743 6.201 1.00 0.00 C ATOM 218 CG GLN A 14 -5.514 -0.992 6.756 1.00 0.00 C ATOM 219 CD GLN A 14 -6.603 -1.991 7.151 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.309 -3.093 7.569 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.857 -1.651 7.036 1.00 0.00 N ATOM 0 H GLN A 14 -4.986 -0.109 4.445 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.937 -0.104 6.380 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.632 -2.459 5.445 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.827 -2.313 6.995 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.219 -0.399 7.622 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.898 -0.297 6.009 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.104 -0.726 6.685 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.590 -2.310 7.297 1.00 0.00 H new ATOM 230 N GLN A 15 -2.429 -2.205 3.867 1.00 0.00 N ATOM 231 CA GLN A 15 -1.337 -2.967 3.210 1.00 0.00 C ATOM 232 C GLN A 15 -0.450 -1.995 2.428 1.00 0.00 C ATOM 233 O GLN A 15 0.665 -2.307 2.083 1.00 0.00 O ATOM 234 CB GLN A 15 -1.923 -4.069 2.297 1.00 0.00 C ATOM 235 CG GLN A 15 -2.184 -3.558 0.868 1.00 0.00 C ATOM 236 CD GLN A 15 -3.232 -4.442 0.190 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.441 -4.486 0.678 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -2.948 -5.098 -0.794 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.341 -2.265 3.414 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.726 -3.465 3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.234 -4.913 2.260 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.855 -4.437 2.726 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.530 -2.525 0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.258 -3.568 0.293 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.002 -5.063 -1.175 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.655 -5.683 -1.238 1.00 0.00 H new ATOM 247 N ALA A 16 -0.921 -0.806 2.170 1.00 0.00 N ATOM 248 CA ALA A 16 -0.071 0.169 1.432 1.00 0.00 C ATOM 249 C ALA A 16 1.125 0.528 2.312 1.00 0.00 C ATOM 250 O ALA A 16 2.229 0.697 1.836 1.00 0.00 O ATOM 251 CB ALA A 16 -0.886 1.424 1.121 1.00 0.00 C ATOM 0 H ALA A 16 -1.847 -0.470 2.435 1.00 0.00 H new ATOM 0 HA ALA A 16 0.276 -0.265 0.494 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.264 2.137 0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.747 1.156 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.230 1.875 2.052 1.00 0.00 H new ATOM 257 N THR A 17 0.922 0.630 3.599 1.00 0.00 N ATOM 258 CA THR A 17 2.053 0.953 4.495 1.00 0.00 C ATOM 259 C THR A 17 3.142 -0.115 4.306 1.00 0.00 C ATOM 260 O THR A 17 4.314 0.193 4.214 1.00 0.00 O ATOM 261 CB THR A 17 1.532 0.973 5.943 1.00 0.00 C ATOM 262 OG1 THR A 17 1.081 2.283 6.259 1.00 0.00 O ATOM 263 CG2 THR A 17 2.631 0.569 6.924 1.00 0.00 C ATOM 0 H THR A 17 0.021 0.503 4.061 1.00 0.00 H new ATOM 0 HA THR A 17 2.481 1.929 4.265 1.00 0.00 H new ATOM 0 HB THR A 17 0.712 0.260 6.027 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.746 2.301 7.180 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.238 0.591 7.940 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.975 -0.438 6.690 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.465 1.266 6.843 1.00 0.00 H new