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= 0.46 K(o=0.46,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 3.022 6.647 -2.558 1.00 99.99 N ATOM 2 CA ASP A 330 4.396 6.279 -2.984 1.00 99.99 C ATOM 3 C ASP A 330 5.240 5.384 -2.046 1.00 99.99 C ATOM 4 O ASP A 330 6.045 4.592 -2.526 1.00 99.99 O ATOM 5 CB ASP A 330 5.195 7.518 -3.412 1.00 99.99 C ATOM 6 CG ASP A 330 5.172 8.623 -2.355 1.00 99.99 C ATOM 7 OD1 ASP A 330 5.812 8.412 -1.303 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.393 9.578 -2.557 1.00 99.99 O ATOM 0 HA ASP A 330 4.202 5.622 -3.832 1.00 99.99 H new ATOM 0 HB2 ASP A 330 6.228 7.230 -3.610 1.00 99.99 H new ATOM 0 HB3 ASP A 330 4.787 7.905 -4.346 1.00 99.99 H new ATOM 12 N ASP A 331 5.017 5.498 -0.732 1.00 99.99 N ATOM 13 CA ASP A 331 5.654 4.633 0.293 1.00 99.99 C ATOM 14 C ASP A 331 5.546 3.119 0.012 1.00 99.99 C ATOM 15 O ASP A 331 6.429 2.350 0.377 1.00 99.99 O ATOM 16 CB ASP A 331 5.128 4.968 1.700 1.00 99.99 C ATOM 17 CG ASP A 331 3.599 4.953 1.795 1.00 99.99 C ATOM 18 OD1 ASP A 331 3.023 6.033 1.530 1.00 99.99 O ATOM 19 OD2 ASP A 331 3.042 3.839 1.871 1.00 99.99 O ATOM 0 H ASP A 331 4.386 6.195 -0.337 1.00 99.99 H new ATOM 0 HA ASP A 331 6.718 4.862 0.240 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.536 4.252 2.413 1.00 99.99 H new ATOM 0 HB3 ASP A 331 5.494 5.952 1.992 1.00 99.99 H new ATOM 21 N GLU A 332 4.439 2.728 -0.610 1.00 99.99 N ATOM 22 CA GLU A 332 4.233 1.372 -1.148 1.00 99.99 C ATOM 23 C GLU A 332 4.192 1.489 -2.681 1.00 99.99 C ATOM 24 O GLU A 332 3.227 1.995 -3.253 1.00 99.99 O ATOM 25 CB GLU A 332 2.918 0.831 -0.569 1.00 99.99 C ATOM 26 CG GLU A 332 2.707 -0.669 -0.790 1.00 99.99 C ATOM 27 CD GLU A 332 2.550 -1.068 -2.257 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.546 -0.662 -2.887 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.513 -1.680 -2.764 1.00 99.99 O ATOM 0 H GLU A 332 3.643 3.347 -0.761 1.00 99.99 H new ATOM 0 HA GLU A 332 5.031 0.681 -0.875 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.893 1.037 0.501 1.00 99.99 H new ATOM 0 HB3 GLU A 332 2.086 1.374 -1.017 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.553 -1.210 -0.366 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.819 -0.985 -0.242 1.00 99.99 H new ATOM 31 N ALA A 333 5.235 0.952 -3.307 1.00 99.99 N ATOM 32 CA ALA A 333 5.475 1.064 -4.764 1.00 99.99 C ATOM 33 C ALA A 333 4.326 0.643 -5.701 1.00 99.99 C ATOM 34 O ALA A 333 3.923 1.436 -6.550 1.00 99.99 O ATOM 35 CB ALA A 333 6.747 0.288 -5.114 1.00 99.99 C ATOM 0 H ALA A 333 5.954 0.417 -2.820 1.00 99.99 H new ATOM 0 HA ALA A 333 5.571 2.134 -4.948 1.00 99.99 H new ATOM 0 HB1 ALA A 333 6.935 0.362 -6.185 1.00 99.99 H new ATOM 0 HB2 ALA A 333 7.591 0.708 -4.567 1.00 99.99 H new ATOM 0 HB3 ALA A 333 6.621 -0.759 -4.840 1.00 99.99 H new ATOM 121 N GLN A 344 0.560 -1.682 3.014 1.00 99.99 N ATOM 122 CA GLN A 344 1.502 -1.054 3.966 1.00 99.99 C ATOM 123 C GLN A 344 2.517 -2.019 4.607 1.00 99.99 C ATOM 124 O GLN A 344 3.647 -1.628 4.891 1.00 99.99 O ATOM 125 CB GLN A 344 0.735 -0.285 5.053 1.00 99.99 C ATOM 126 CG GLN A 344 -0.058 0.907 4.497 1.00 99.99 C ATOM 127 CD GLN A 344 0.836 1.961 3.832 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.347 2.882 4.453 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.044 1.842 2.540 1.00 99.99 N ATOM 0 HA GLN A 344 2.098 -0.366 3.366 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.050 -0.966 5.558 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.440 0.073 5.804 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.786 0.545 3.771 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.619 1.373 5.307 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.617 1.073 2.023 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.632 2.518 2.054 1.00 99.99 H new ATOM 133 N VAL A 345 2.113 -3.277 4.774 1.00 99.99 N ATOM 134 CA VAL A 345 3.006 -4.380 5.201 1.00 99.99 C ATOM 135 C VAL A 345 4.214 -4.559 4.254 1.00 99.99 C ATOM 136 O VAL A 345 5.342 -4.652 4.730 1.00 99.99 O ATOM 137 CB VAL A 345 2.197 -5.681 5.413 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.067 -6.913 5.694 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.245 -5.529 6.603 1.00 99.99 C ATOM 0 H VAL A 345 1.150 -3.574 4.618 1.00 99.99 H new ATOM 0 HA VAL A 345 3.440 -4.112 6.164 1.00 99.99 H new ATOM 0 HB VAL A 345 1.663 -5.837 4.476 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.428 -7.786 5.832 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.739 -7.084 4.853 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.653 -6.746 6.598 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.683 -6.453 6.739 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.820 -5.318 7.504 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.554 -4.708 6.413 1.00 99.99 H new ATOM 141 N ALA A 346 3.991 -4.398 2.948 1.00 99.99 N ATOM 142 CA ALA A 346 5.040 -4.582 1.920 1.00 99.99 C ATOM 143 C ALA A 346 6.279 -3.663 2.052 1.00 99.99 C ATOM 144 O ALA A 346 7.354 -4.086 1.622 1.00 99.99 O ATOM 145 CB ALA A 346 4.429 -4.535 0.512 1.00 99.99 C ATOM 0 H ALA A 346 3.083 -4.137 2.565 1.00 99.99 H new ATOM 0 HA ALA A 346 5.447 -5.577 2.102 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.215 -4.672 -0.231 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.690 -5.330 0.409 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.947 -3.570 0.356 1.00 99.99 H new ATOM 147 N PRO A 347 6.141 -2.404 2.509 1.00 99.99 N ATOM 148 CA PRO A 347 7.300 -1.651 3.028 1.00 99.99 C ATOM 149 C PRO A 347 7.527 -1.786 4.545 1.00 99.99 C ATOM 150 O PRO A 347 8.672 -1.779 4.987 1.00 99.99 O ATOM 151 CB PRO A 347 7.057 -0.199 2.610 1.00 99.99 C ATOM 152 CG PRO A 347 5.533 -0.086 2.595 1.00 99.99 C ATOM 153 CD PRO A 347 5.089 -1.457 2.084 1.00 99.99 C ATOM 0 HA PRO A 347 8.221 -2.057 2.611 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.505 0.502 3.314 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.486 0.015 1.631 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.134 0.123 3.588 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.195 0.717 1.940 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.121 -1.735 2.501 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.980 -1.454 0.999 1.00 99.99 H new ATOM 154 N ALA A 348 6.448 -1.846 5.327 1.00 99.99 N ATOM 155 CA ALA A 348 6.517 -1.967 6.801 1.00 99.99 C ATOM 156 C ALA A 348 5.805 -3.213 7.376 1.00 99.99 C ATOM 157 O ALA A 348 6.540 -4.147 7.767 1.00 99.99 O ATOM 158 CB ALA A 348 6.002 -0.673 7.439 1.00 99.99 C ATOM 159 OXT ALA A 348 4.560 -3.175 7.520 1.00 99.99 O ATOM 0 H ALA A 348 5.495 -1.813 4.964 1.00 99.99 H new ATOM 0 HA ALA A 348 7.565 -2.117 7.059 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.051 -0.758 8.525 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.619 0.164 7.112 1.00 99.99 H new ATOM 0 HB3 ALA A 348 4.969 -0.503 7.135 1.00 99.99 H new