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= -0.146 X(o=-0.15,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.653 6.683 -2.728 1.00 15.00 N ATOM 2 CA ASP A 330 2.985 6.401 -3.253 1.00 15.00 C ATOM 3 C ASP A 330 3.967 5.820 -2.267 1.00 15.00 C ATOM 4 O ASP A 330 5.003 5.562 -2.609 1.00 15.00 O ATOM 5 CB ASP A 330 3.542 7.598 -3.919 1.00 15.00 C ATOM 6 CG ASP A 330 3.739 8.760 -3.059 1.00 15.00 C ATOM 7 OD1 ASP A 330 2.884 9.219 -2.537 1.00 15.00 O ATOM 8 OD2 ASP A 330 4.740 9.180 -2.970 1.00 15.00 O ATOM 0 HA ASP A 330 2.836 5.603 -3.981 1.00 15.00 H new ATOM 0 HB2 ASP A 330 4.500 7.331 -4.365 1.00 15.00 H new ATOM 0 HB3 ASP A 330 2.877 7.880 -4.736 1.00 15.00 H new ATOM 12 N ASP A 331 3.608 5.546 -1.086 1.00 15.00 N ATOM 13 CA ASP A 331 4.423 4.921 -0.048 1.00 15.00 C ATOM 14 C ASP A 331 4.714 3.467 -0.327 1.00 15.00 C ATOM 15 O ASP A 331 5.810 3.049 -0.267 1.00 15.00 O ATOM 16 CB ASP A 331 3.821 5.130 1.309 1.00 15.00 C ATOM 17 CG ASP A 331 2.400 4.713 1.469 1.00 15.00 C ATOM 18 OD1 ASP A 331 1.761 4.757 1.178 1.00 15.00 O ATOM 19 OD2 ASP A 331 1.982 4.378 1.879 1.00 15.00 O ATOM 0 H ASP A 331 2.666 5.756 -0.757 1.00 15.00 H new ATOM 0 HA ASP A 331 5.391 5.421 -0.060 1.00 15.00 H new ATOM 0 HB2 ASP A 331 4.422 4.586 2.038 1.00 15.00 H new ATOM 0 HB3 ASP A 331 3.898 6.188 1.559 1.00 15.00 H new ATOM 21 N GLU A 332 3.709 2.728 -0.565 1.00 15.00 N ATOM 22 CA GLU A 332 3.725 1.394 -1.119 1.00 15.00 C ATOM 23 C GLU A 332 3.520 1.551 -2.616 1.00 15.00 C ATOM 24 O GLU A 332 2.740 2.273 -3.051 1.00 15.00 O ATOM 25 CB GLU A 332 2.620 0.628 -0.434 1.00 15.00 C ATOM 26 CG GLU A 332 2.560 -0.829 -0.723 1.00 15.00 C ATOM 27 CD GLU A 332 1.981 -1.158 -2.011 1.00 15.00 C ATOM 28 OE1 GLU A 332 0.924 -0.800 -2.255 1.00 15.00 O ATOM 29 OE2 GLU A 332 2.617 -1.780 -2.724 1.00 15.00 O ATOM 0 H GLU A 332 2.760 3.047 -0.368 1.00 15.00 H new ATOM 0 HA GLU A 332 4.654 0.845 -0.963 1.00 15.00 H new ATOM 0 HB2 GLU A 332 2.727 0.760 0.643 1.00 15.00 H new ATOM 0 HB3 GLU A 332 1.666 1.074 -0.717 1.00 15.00 H new ATOM 0 HG2 GLU A 332 3.569 -1.239 -0.676 1.00 15.00 H new ATOM 0 HG3 GLU A 332 1.980 -1.319 0.059 1.00 15.00 H new ATOM 31 N ALA A 333 4.253 0.865 -3.373 1.00 15.00 N ATOM 32 CA ALA A 333 4.356 1.007 -4.820 1.00 15.00 C ATOM 33 C ALA A 333 3.209 0.613 -5.652 1.00 15.00 C ATOM 34 O ALA A 333 2.934 1.277 -6.602 1.00 15.00 O ATOM 35 CB ALA A 333 5.543 0.300 -5.285 1.00 15.00 C ATOM 0 H ALA A 333 4.856 0.126 -3.011 1.00 15.00 H new ATOM 0 HA ALA A 333 4.402 2.087 -4.957 1.00 15.00 H new ATOM 0 HB1 ALA A 333 5.627 0.402 -6.367 1.00 15.00 H new ATOM 0 HB2 ALA A 333 6.428 0.724 -4.811 1.00 15.00 H new ATOM 0 HB3 ALA A 333 5.463 -0.756 -5.025 1.00 15.00 H new ATOM 121 N GLN A 344 0.488 -1.711 3.092 1.00 15.00 N ATOM 122 CA GLN A 344 1.420 -1.062 4.045 1.00 15.00 C ATOM 123 C GLN A 344 2.505 -2.012 4.589 1.00 15.00 C ATOM 124 O GLN A 344 3.616 -1.565 4.820 1.00 15.00 O ATOM 125 CB GLN A 344 0.658 -0.440 5.214 1.00 15.00 C ATOM 126 CG GLN A 344 -0.144 0.698 4.904 1.00 15.00 C ATOM 127 CD GLN A 344 0.338 1.852 4.701 1.00 15.00 C ATOM 128 OE1 GLN A 344 0.517 2.490 5.446 1.00 15.00 O ATOM 129 NE2 GLN A 344 0.512 2.119 3.674 1.00 15.00 N ATOM 0 HA GLN A 344 1.929 -0.285 3.474 1.00 15.00 H new ATOM 0 HB2 GLN A 344 0.015 -1.204 5.650 1.00 15.00 H new ATOM 0 HB3 GLN A 344 1.379 -0.154 5.980 1.00 15.00 H new ATOM 0 HG2 GLN A 344 -0.713 0.440 4.011 1.00 15.00 H new ATOM 0 HG3 GLN A 344 -0.860 0.802 5.719 1.00 15.00 H new ATOM 0 HE21 GLN A 344 0.320 1.446 2.932 1.00 15.00 H new ATOM 0 HE22 GLN A 344 0.869 3.046 3.441 1.00 15.00 H new ATOM 133 N VAL A 345 2.181 -3.298 4.760 1.00 15.00 N ATOM 134 CA VAL A 345 3.107 -4.361 5.216 1.00 15.00 C ATOM 135 C VAL A 345 4.289 -4.574 4.249 1.00 15.00 C ATOM 136 O VAL A 345 5.398 -4.805 4.705 1.00 15.00 O ATOM 137 CB VAL A 345 2.341 -5.656 5.508 1.00 15.00 C ATOM 138 CG1 VAL A 345 2.891 -6.653 5.858 1.00 15.00 C ATOM 139 CG2 VAL A 345 1.513 -5.684 6.372 1.00 15.00 C ATOM 0 H VAL A 345 1.239 -3.647 4.581 1.00 15.00 H new ATOM 0 HA VAL A 345 3.557 -4.027 6.151 1.00 15.00 H new ATOM 0 HB VAL A 345 2.002 -5.637 4.472 1.00 15.00 H new ATOM 0 HG11 VAL A 345 2.154 -7.442 6.006 1.00 15.00 H new ATOM 0 HG12 VAL A 345 3.605 -6.962 5.094 1.00 15.00 H new ATOM 0 HG13 VAL A 345 3.418 -6.468 6.794 1.00 15.00 H new ATOM 0 HG21 VAL A 345 1.081 -6.683 6.429 1.00 15.00 H new ATOM 0 HG22 VAL A 345 1.975 -5.433 7.327 1.00 15.00 H new ATOM 0 HG23 VAL A 345 0.728 -4.962 6.147 1.00 15.00 H new ATOM 141 N ALA A 346 4.052 -4.423 2.948 1.00 15.00 N ATOM 142 CA ALA A 346 5.086 -4.607 1.910 1.00 15.00 C ATOM 143 C ALA A 346 6.310 -3.686 2.072 1.00 15.00 C ATOM 144 O ALA A 346 7.403 -4.148 1.771 1.00 15.00 O ATOM 145 CB ALA A 346 4.468 -4.535 0.516 1.00 15.00 C ATOM 0 H ALA A 346 3.138 -4.169 2.574 1.00 15.00 H new ATOM 0 HA ALA A 346 5.490 -5.610 2.047 1.00 15.00 H new ATOM 0 HB1 ALA A 346 5.246 -4.673 -0.235 1.00 15.00 H new ATOM 0 HB2 ALA A 346 3.718 -5.319 0.409 1.00 15.00 H new ATOM 0 HB3 ALA A 346 3.998 -3.562 0.376 1.00 15.00 H new ATOM 147 N PRO A 347 6.159 -2.416 2.484 1.00 15.00 N ATOM 148 CA PRO A 347 7.290 -1.654 3.033 1.00 15.00 C ATOM 149 C PRO A 347 7.522 -1.848 4.531 1.00 15.00 C ATOM 150 O PRO A 347 8.655 -2.005 4.927 1.00 15.00 O ATOM 151 CB PRO A 347 6.997 -0.215 2.683 1.00 15.00 C ATOM 152 CG PRO A 347 5.610 -0.115 2.386 1.00 15.00 C ATOM 153 CD PRO A 347 5.126 -1.484 2.006 1.00 15.00 C ATOM 0 HA PRO A 347 8.226 -2.009 2.601 1.00 15.00 H new ATOM 0 HB2 PRO A 347 7.258 0.441 3.513 1.00 15.00 H new ATOM 0 HB3 PRO A 347 7.595 0.100 1.828 1.00 15.00 H new ATOM 0 HG2 PRO A 347 5.060 0.259 3.249 1.00 15.00 H new ATOM 0 HG3 PRO A 347 5.443 0.590 1.571 1.00 15.00 H new ATOM 0 HD2 PRO A 347 4.161 -1.700 2.465 1.00 15.00 H new ATOM 0 HD3 PRO A 347 4.992 -1.567 0.927 1.00 15.00 H new ATOM 154 N ALA A 348 6.465 -1.836 5.336 1.00 15.00 N ATOM 155 CA ALA A 348 6.532 -1.965 6.797 1.00 15.00 C ATOM 156 C ALA A 348 5.413 -2.716 7.366 1.00 15.00 C ATOM 157 O ALA A 348 5.666 -3.804 7.753 1.00 15.00 O ATOM 158 CB ALA A 348 6.618 -0.651 7.439 1.00 15.00 C ATOM 159 OXT ALA A 348 4.337 -2.193 7.437 1.00 15.00 O ATOM 0 H ALA A 348 5.512 -1.734 4.987 1.00 15.00 H new ATOM 0 HA ALA A 348 7.439 -2.534 7.000 1.00 15.00 H new ATOM 0 HB1 ALA A 348 6.666 -0.777 8.521 1.00 15.00 H new ATOM 0 HB2 ALA A 348 7.514 -0.135 7.093 1.00 15.00 H new ATOM 0 HB3 ALA A 348 5.738 -0.062 7.181 1.00 15.00 H new