USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 12 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 344 GLN : amide:sc= 0.304 X(o=0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.083 6.084 -2.613 1.00 99.99 N ATOM 2 CA ASP A 330 2.449 6.104 -3.171 1.00 99.99 C ATOM 3 C ASP A 330 3.548 5.737 -2.158 1.00 99.99 C ATOM 4 O ASP A 330 4.738 5.827 -2.469 1.00 99.99 O ATOM 5 CB ASP A 330 2.702 7.457 -3.863 1.00 99.99 C ATOM 6 CG ASP A 330 2.656 8.690 -2.950 1.00 99.99 C ATOM 7 OD1 ASP A 330 1.541 9.042 -2.506 1.00 99.99 O ATOM 8 OD2 ASP A 330 3.728 9.311 -2.790 1.00 99.99 O ATOM 0 HA ASP A 330 2.509 5.310 -3.915 1.00 99.99 H new ATOM 0 HB2 ASP A 330 3.679 7.421 -4.345 1.00 99.99 H new ATOM 0 HB3 ASP A 330 1.962 7.585 -4.653 1.00 99.99 H new ATOM 12 N ASP A 331 3.128 5.237 -0.989 1.00 99.99 N ATOM 13 CA ASP A 331 4.011 4.668 0.045 1.00 99.99 C ATOM 14 C ASP A 331 4.524 3.300 -0.426 1.00 99.99 C ATOM 15 O ASP A 331 5.723 3.127 -0.646 1.00 99.99 O ATOM 16 CB ASP A 331 3.314 4.643 1.420 1.00 99.99 C ATOM 17 CG ASP A 331 1.883 4.088 1.424 1.00 99.99 C ATOM 18 OD1 ASP A 331 0.959 4.904 1.206 1.00 99.99 O ATOM 19 OD2 ASP A 331 1.733 2.869 1.654 1.00 99.99 O ATOM 0 H ASP A 331 2.143 5.215 -0.727 1.00 99.99 H new ATOM 0 HA ASP A 331 4.885 5.304 0.187 1.00 99.99 H new ATOM 0 HB2 ASP A 331 3.918 4.047 2.104 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.293 5.658 1.816 1.00 99.99 H new ATOM 21 N GLU A 332 3.604 2.335 -0.487 1.00 99.99 N ATOM 22 CA GLU A 332 3.737 1.099 -1.265 1.00 99.99 C ATOM 23 C GLU A 332 3.512 1.468 -2.748 1.00 99.99 C ATOM 24 O GLU A 332 2.782 2.407 -3.067 1.00 99.99 O ATOM 25 CB GLU A 332 2.690 0.124 -0.709 1.00 99.99 C ATOM 26 CG GLU A 332 2.814 -1.313 -1.224 1.00 99.99 C ATOM 27 CD GLU A 332 2.212 -1.537 -2.614 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.094 -1.035 -2.861 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.902 -2.217 -3.400 1.00 99.99 O ATOM 0 H GLU A 332 2.720 2.393 0.018 1.00 99.99 H new ATOM 0 HA GLU A 332 4.715 0.623 -1.193 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.765 0.113 0.378 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.697 0.499 -0.956 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.868 -1.588 -1.249 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.326 -1.984 -0.517 1.00 99.99 H new ATOM 31 N ALA A 333 4.214 0.748 -3.620 1.00 99.99 N ATOM 32 CA ALA A 333 4.332 1.081 -5.054 1.00 99.99 C ATOM 33 C ALA A 333 3.113 0.835 -5.963 1.00 99.99 C ATOM 34 O ALA A 333 2.915 1.593 -6.912 1.00 99.99 O ATOM 35 CB ALA A 333 5.555 0.356 -5.623 1.00 99.99 C ATOM 0 H ALA A 333 4.726 -0.094 -3.357 1.00 99.99 H new ATOM 0 HA ALA A 333 4.424 2.167 -5.066 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.657 0.591 -6.682 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.450 0.680 -5.092 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.430 -0.720 -5.501 1.00 99.99 H new ATOM 121 N GLN A 344 0.452 -1.643 3.087 1.00 99.99 N ATOM 122 CA GLN A 344 1.398 -1.032 4.046 1.00 99.99 C ATOM 123 C GLN A 344 2.487 -2.007 4.530 1.00 99.99 C ATOM 124 O GLN A 344 3.609 -1.570 4.766 1.00 99.99 O ATOM 125 CB GLN A 344 0.645 -0.486 5.266 1.00 99.99 C ATOM 126 CG GLN A 344 -0.190 0.766 4.970 1.00 99.99 C ATOM 127 CD GLN A 344 0.477 2.048 5.482 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.305 2.432 6.638 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.211 2.711 4.593 1.00 99.99 N ATOM 0 HA GLN A 344 1.893 -0.224 3.507 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.011 -1.265 5.655 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.365 -0.254 6.051 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.349 0.847 3.895 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.172 0.662 5.431 1.00 99.99 H new ATOM 0 HE21 GLN A 344 1.320 2.345 3.647 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.665 3.585 4.857 1.00 99.99 H new ATOM 133 N VAL A 345 2.141 -3.296 4.623 1.00 99.99 N ATOM 134 CA VAL A 345 3.028 -4.403 5.043 1.00 99.99 C ATOM 135 C VAL A 345 4.261 -4.556 4.130 1.00 99.99 C ATOM 136 O VAL A 345 5.347 -4.827 4.638 1.00 99.99 O ATOM 137 CB VAL A 345 2.205 -5.708 5.157 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.041 -6.984 5.331 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.276 -5.637 6.372 1.00 99.99 C ATOM 0 H VAL A 345 1.199 -3.616 4.400 1.00 99.99 H new ATOM 0 HA VAL A 345 3.435 -4.165 6.026 1.00 99.99 H new ATOM 0 HB VAL A 345 1.671 -5.775 4.209 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.378 -7.846 5.402 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.703 -7.105 4.474 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.636 -6.908 6.241 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.701 -6.560 6.444 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.870 -5.508 7.277 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.595 -4.793 6.261 1.00 99.99 H new ATOM 141 N ALA A 346 4.068 -4.390 2.819 1.00 99.99 N ATOM 142 CA ALA A 346 5.141 -4.574 1.824 1.00 99.99 C ATOM 143 C ALA A 346 6.378 -3.680 2.060 1.00 99.99 C ATOM 144 O ALA A 346 7.481 -4.165 1.811 1.00 99.99 O ATOM 145 CB ALA A 346 4.586 -4.462 0.398 1.00 99.99 C ATOM 0 H ALA A 346 3.170 -4.126 2.413 1.00 99.99 H new ATOM 0 HA ALA A 346 5.517 -5.588 1.957 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.395 -4.601 -0.319 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.827 -5.228 0.242 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.141 -3.477 0.257 1.00 99.99 H new ATOM 147 N PRO A 347 6.232 -2.418 2.506 1.00 99.99 N ATOM 148 CA PRO A 347 7.364 -1.694 3.119 1.00 99.99 C ATOM 149 C PRO A 347 7.546 -1.898 4.635 1.00 99.99 C ATOM 150 O PRO A 347 8.687 -1.910 5.100 1.00 99.99 O ATOM 151 CB PRO A 347 7.156 -0.224 2.745 1.00 99.99 C ATOM 152 CG PRO A 347 5.642 -0.098 2.606 1.00 99.99 C ATOM 153 CD PRO A 347 5.222 -1.451 2.028 1.00 99.99 C ATOM 0 HA PRO A 347 8.300 -2.097 2.731 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.545 0.444 3.514 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.666 0.029 1.816 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.165 0.093 3.567 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.367 0.724 1.945 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.223 -1.728 2.365 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.193 -1.420 0.939 1.00 99.99 H new ATOM 154 N ALA A 348 6.443 -2.080 5.374 1.00 99.99 N ATOM 155 CA ALA A 348 6.441 -2.255 6.842 1.00 99.99 C ATOM 156 C ALA A 348 5.103 -2.832 7.329 1.00 99.99 C ATOM 157 O ALA A 348 5.119 -4.024 7.703 1.00 99.99 O ATOM 158 CB ALA A 348 6.746 -0.930 7.561 1.00 99.99 C ATOM 159 OXT ALA A 348 4.097 -2.087 7.360 1.00 99.99 O ATOM 0 H ALA A 348 5.509 -2.111 4.966 1.00 99.99 H new ATOM 0 HA ALA A 348 7.230 -2.966 7.087 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.738 -1.091 8.639 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.728 -0.568 7.256 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.989 -0.191 7.298 1.00 99.99 H new