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= 0.296 X(o=0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.411 5.912 -3.555 1.00 99.99 N ATOM 2 CA ASP A 330 2.712 5.465 -4.081 1.00 99.99 C ATOM 3 C ASP A 330 3.842 5.346 -3.040 1.00 99.99 C ATOM 4 O ASP A 330 5.008 5.619 -3.327 1.00 99.99 O ATOM 5 CB ASP A 330 3.090 6.290 -5.330 1.00 99.99 C ATOM 6 CG ASP A 330 3.154 7.822 -5.204 1.00 99.99 C ATOM 7 OD1 ASP A 330 2.310 8.416 -4.497 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.036 8.391 -5.882 1.00 99.99 O ATOM 0 HA ASP A 330 2.583 4.427 -4.386 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.065 5.944 -5.673 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.372 6.051 -6.115 1.00 99.99 H new ATOM 12 N ASP A 331 3.473 4.918 -1.820 1.00 99.99 N ATOM 13 CA ASP A 331 4.434 4.488 -0.789 1.00 99.99 C ATOM 14 C ASP A 331 4.851 3.022 -1.019 1.00 99.99 C ATOM 15 O ASP A 331 6.032 2.707 -1.023 1.00 99.99 O ATOM 16 CB ASP A 331 3.951 4.793 0.645 1.00 99.99 C ATOM 17 CG ASP A 331 2.564 4.313 1.108 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.837 3.674 0.321 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.238 4.635 2.269 1.00 99.99 O ATOM 0 H ASP A 331 2.500 4.860 -1.521 1.00 99.99 H new ATOM 0 HA ASP A 331 5.338 5.089 -0.893 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.686 4.371 1.331 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.979 5.875 0.773 1.00 99.99 H new ATOM 21 N GLU A 332 3.835 2.149 -1.088 1.00 99.99 N ATOM 22 CA GLU A 332 3.868 0.881 -1.835 1.00 99.99 C ATOM 23 C GLU A 332 3.493 1.220 -3.293 1.00 99.99 C ATOM 24 O GLU A 332 2.695 2.121 -3.549 1.00 99.99 O ATOM 25 CB GLU A 332 2.853 -0.041 -1.142 1.00 99.99 C ATOM 26 CG GLU A 332 2.759 -1.482 -1.658 1.00 99.99 C ATOM 27 CD GLU A 332 1.990 -1.629 -2.973 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.794 -1.270 -3.011 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.613 -2.175 -3.904 1.00 99.99 O ATOM 0 H GLU A 332 2.946 2.308 -0.615 1.00 99.99 H new ATOM 0 HA GLU A 332 4.835 0.379 -1.849 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.097 -0.076 -0.080 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.867 0.415 -1.228 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.767 -1.874 -1.794 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.278 -2.097 -0.898 1.00 99.99 H new ATOM 31 N ALA A 333 4.102 0.497 -4.235 1.00 99.99 N ATOM 32 CA ALA A 333 4.091 0.823 -5.675 1.00 99.99 C ATOM 33 C ALA A 333 2.839 0.555 -6.545 1.00 99.99 C ATOM 34 O ALA A 333 2.598 1.299 -7.485 1.00 99.99 O ATOM 35 CB ALA A 333 5.312 0.159 -6.317 1.00 99.99 C ATOM 0 H ALA A 333 4.629 -0.350 -4.021 1.00 99.99 H new ATOM 0 HA ALA A 333 4.096 1.913 -5.667 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.330 0.383 -7.383 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.221 0.540 -5.851 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.256 -0.920 -6.174 1.00 99.99 H new ATOM 121 N GLN A 344 0.460 -1.709 3.183 1.00 99.99 N ATOM 122 CA GLN A 344 1.397 -1.097 4.148 1.00 99.99 C ATOM 123 C GLN A 344 2.501 -2.074 4.610 1.00 99.99 C ATOM 124 O GLN A 344 3.653 -1.675 4.657 1.00 99.99 O ATOM 125 CB GLN A 344 0.660 -0.508 5.366 1.00 99.99 C ATOM 126 CG GLN A 344 -0.274 0.675 5.057 1.00 99.99 C ATOM 127 CD GLN A 344 0.401 2.050 4.933 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.341 2.873 5.843 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.927 2.323 3.740 1.00 99.99 N ATOM 0 HA GLN A 344 1.885 -0.282 3.613 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.075 -1.300 5.834 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.401 -0.184 6.097 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.799 0.464 4.125 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.028 0.732 5.842 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.953 1.604 3.017 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.304 3.251 3.549 1.00 99.99 H new ATOM 133 N VAL A 345 2.134 -3.336 4.895 1.00 99.99 N ATOM 134 CA VAL A 345 3.034 -4.458 5.256 1.00 99.99 C ATOM 135 C VAL A 345 4.145 -4.735 4.220 1.00 99.99 C ATOM 136 O VAL A 345 5.183 -5.286 4.576 1.00 99.99 O ATOM 137 CB VAL A 345 2.163 -5.702 5.585 1.00 99.99 C ATOM 138 CG1 VAL A 345 2.931 -7.019 5.774 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.384 -5.473 6.883 1.00 99.99 C ATOM 0 H VAL A 345 1.155 -3.620 4.881 1.00 99.99 H new ATOM 0 HA VAL A 345 3.600 -4.176 6.144 1.00 99.99 H new ATOM 0 HB VAL A 345 1.525 -5.809 4.708 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.228 -7.821 5.999 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.473 -7.258 4.859 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.637 -6.913 6.598 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.777 -6.351 7.103 1.00 99.99 H new ATOM 0 HG22 VAL A 345 2.083 -5.300 7.701 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.736 -4.604 6.770 1.00 99.99 H new ATOM 141 N ALA A 346 3.917 -4.363 2.948 1.00 99.99 N ATOM 142 CA ALA A 346 4.918 -4.540 1.884 1.00 99.99 C ATOM 143 C ALA A 346 6.199 -3.690 2.069 1.00 99.99 C ATOM 144 O ALA A 346 7.273 -4.246 1.872 1.00 99.99 O ATOM 145 CB ALA A 346 4.269 -4.406 0.499 1.00 99.99 C ATOM 0 H ALA A 346 3.046 -3.937 2.633 1.00 99.99 H new ATOM 0 HA ALA A 346 5.290 -5.561 1.964 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.027 -4.540 -0.273 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.496 -5.166 0.384 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.823 -3.417 0.401 1.00 99.99 H new ATOM 147 N PRO A 347 6.121 -2.383 2.410 1.00 99.99 N ATOM 148 CA PRO A 347 7.295 -1.668 2.953 1.00 99.99 C ATOM 149 C PRO A 347 7.530 -1.765 4.472 1.00 99.99 C ATOM 150 O PRO A 347 8.683 -1.822 4.886 1.00 99.99 O ATOM 151 CB PRO A 347 7.150 -0.216 2.480 1.00 99.99 C ATOM 152 CG PRO A 347 5.642 -0.038 2.334 1.00 99.99 C ATOM 153 CD PRO A 347 5.170 -1.407 1.844 1.00 99.99 C ATOM 0 HA PRO A 347 8.193 -2.156 2.574 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.569 0.485 3.202 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.667 -0.048 1.535 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.176 0.232 3.281 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.397 0.750 1.622 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.153 -1.613 2.177 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.164 -1.452 0.755 1.00 99.99 H new ATOM 154 N ALA A 348 6.453 -1.770 5.281 1.00 99.99 N ATOM 155 CA ALA A 348 6.522 -1.832 6.755 1.00 99.99 C ATOM 156 C ALA A 348 5.159 -2.193 7.373 1.00 99.99 C ATOM 157 O ALA A 348 5.082 -3.314 7.918 1.00 99.99 O ATOM 158 CB ALA A 348 7.034 -0.512 7.353 1.00 99.99 C ATOM 159 OXT ALA A 348 4.245 -1.338 7.354 1.00 99.99 O ATOM 0 H ALA A 348 5.498 -1.731 4.925 1.00 99.99 H new ATOM 0 HA ALA A 348 7.232 -2.622 7.001 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.071 -0.595 8.439 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.033 -0.303 6.970 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.361 0.299 7.074 1.00 99.99 H new