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= -0.0465 X(o=-0.047,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.101 4.536 -4.584 1.00 99.99 N ATOM 2 CA ASP A 330 3.521 4.360 -4.968 1.00 99.99 C ATOM 3 C ASP A 330 4.379 3.672 -3.853 1.00 99.99 C ATOM 4 O ASP A 330 5.235 2.867 -4.218 1.00 99.99 O ATOM 5 CB ASP A 330 4.140 5.707 -5.375 1.00 99.99 C ATOM 6 CG ASP A 330 4.163 6.753 -4.254 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.169 7.506 -4.157 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.182 6.790 -3.531 1.00 99.99 O ATOM 0 HA ASP A 330 3.531 3.686 -5.825 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.160 5.536 -5.718 1.00 99.99 H new ATOM 0 HB3 ASP A 330 3.582 6.109 -6.221 1.00 99.99 H new ATOM 12 N ASP A 331 4.152 3.921 -2.537 1.00 99.99 N ATOM 13 CA ASP A 331 4.988 3.438 -1.381 1.00 99.99 C ATOM 14 C ASP A 331 5.152 1.904 -1.327 1.00 99.99 C ATOM 15 O ASP A 331 6.238 1.410 -1.030 1.00 99.99 O ATOM 16 CB ASP A 331 4.506 4.003 -0.035 1.00 99.99 C ATOM 17 CG ASP A 331 3.057 3.657 0.326 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.858 2.566 0.901 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.188 4.506 0.035 1.00 99.99 O ATOM 0 H ASP A 331 3.357 4.482 -2.230 1.00 99.99 H new ATOM 0 HA ASP A 331 5.985 3.837 -1.568 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.160 3.632 0.754 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.612 5.088 -0.054 1.00 99.99 H new ATOM 21 N GLU A 332 4.052 1.194 -1.582 1.00 99.99 N ATOM 22 CA GLU A 332 4.022 -0.242 -1.928 1.00 99.99 C ATOM 23 C GLU A 332 3.683 -0.204 -3.454 1.00 99.99 C ATOM 24 O GLU A 332 2.816 0.566 -3.869 1.00 99.99 O ATOM 25 CB GLU A 332 2.888 -0.881 -1.119 1.00 99.99 C ATOM 26 CG GLU A 332 2.649 -2.370 -1.406 1.00 99.99 C ATOM 27 CD GLU A 332 1.882 -2.671 -2.699 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.975 -1.884 -3.051 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.221 -3.709 -3.306 1.00 99.99 O ATOM 0 H GLU A 332 3.121 1.610 -1.554 1.00 99.99 H new ATOM 0 HA GLU A 332 4.932 -0.805 -1.720 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.106 -0.761 -0.058 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.966 -0.335 -1.319 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.614 -2.875 -1.449 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.101 -2.802 -0.569 1.00 99.99 H new ATOM 31 N ALA A 333 4.317 -1.046 -4.289 1.00 99.99 N ATOM 32 CA ALA A 333 4.252 -0.974 -5.780 1.00 99.99 C ATOM 33 C ALA A 333 2.860 -1.208 -6.433 1.00 99.99 C ATOM 34 O ALA A 333 2.449 -0.367 -7.232 1.00 99.99 O ATOM 35 CB ALA A 333 5.274 -1.949 -6.370 1.00 99.99 C ATOM 0 H ALA A 333 4.901 -1.812 -3.953 1.00 99.99 H new ATOM 0 HA ALA A 333 4.481 0.065 -6.019 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.234 -1.904 -7.458 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.274 -1.677 -6.032 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.043 -2.962 -6.040 1.00 99.99 H new ATOM 121 N GLN A 344 0.447 -1.567 3.070 1.00 99.99 N ATOM 122 CA GLN A 344 1.399 -0.927 4.043 1.00 99.99 C ATOM 123 C GLN A 344 2.450 -1.946 4.603 1.00 99.99 C ATOM 124 O GLN A 344 3.531 -1.493 4.969 1.00 99.99 O ATOM 125 CB GLN A 344 0.629 -0.322 5.227 1.00 99.99 C ATOM 126 CG GLN A 344 -0.286 0.851 4.852 1.00 99.99 C ATOM 127 CD GLN A 344 0.477 2.047 4.274 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.057 2.843 5.008 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.460 2.138 2.947 1.00 99.99 N ATOM 0 HA GLN A 344 1.928 -0.148 3.494 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.027 -1.103 5.691 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.345 0.016 5.976 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.023 0.511 4.124 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.837 1.172 5.736 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.041 1.443 2.395 1.00 99.99 H new ATOM 0 HE22 GLN A 344 0.948 2.903 2.482 1.00 99.99 H new ATOM 133 N VAL A 345 2.170 -3.271 4.689 1.00 99.99 N ATOM 134 CA VAL A 345 3.058 -4.371 5.210 1.00 99.99 C ATOM 135 C VAL A 345 4.298 -4.574 4.293 1.00 99.99 C ATOM 136 O VAL A 345 5.388 -4.770 4.830 1.00 99.99 O ATOM 137 CB VAL A 345 2.240 -5.667 5.416 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.096 -6.891 5.768 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.242 -5.486 6.564 1.00 99.99 C ATOM 0 H VAL A 345 1.268 -3.634 4.381 1.00 99.99 H new ATOM 0 HA VAL A 345 3.449 -4.081 6.185 1.00 99.99 H new ATOM 0 HB VAL A 345 1.748 -5.846 4.460 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.452 -7.761 5.897 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.806 -7.082 4.964 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.639 -6.701 6.694 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.672 -6.405 6.699 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.782 -5.255 7.482 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.561 -4.668 6.328 1.00 99.99 H new ATOM 141 N ALA A 346 4.157 -4.498 2.957 1.00 99.99 N ATOM 142 CA ALA A 346 5.264 -4.729 1.986 1.00 99.99 C ATOM 143 C ALA A 346 6.471 -3.767 2.192 1.00 99.99 C ATOM 144 O ALA A 346 7.591 -4.270 2.103 1.00 99.99 O ATOM 145 CB ALA A 346 4.746 -4.736 0.544 1.00 99.99 C ATOM 0 H ALA A 346 3.269 -4.273 2.509 1.00 99.99 H new ATOM 0 HA ALA A 346 5.660 -5.724 2.190 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.577 -4.907 -0.140 1.00 99.99 H new ATOM 0 HB2 ALA A 346 4.010 -5.531 0.426 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.282 -3.775 0.319 1.00 99.99 H new ATOM 147 N PRO A 347 6.317 -2.452 2.473 1.00 99.99 N ATOM 148 CA PRO A 347 7.428 -1.598 2.974 1.00 99.99 C ATOM 149 C PRO A 347 7.563 -1.690 4.535 1.00 99.99 C ATOM 150 O PRO A 347 8.698 -1.713 5.008 1.00 99.99 O ATOM 151 CB PRO A 347 7.074 -0.184 2.502 1.00 99.99 C ATOM 152 CG PRO A 347 5.546 -0.181 2.475 1.00 99.99 C ATOM 153 CD PRO A 347 5.194 -1.601 2.024 1.00 99.99 C ATOM 0 HA PRO A 347 8.399 -1.914 2.593 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.464 0.574 3.182 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.492 0.026 1.517 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.128 0.044 3.456 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.158 0.567 1.784 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.253 -1.930 2.464 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.074 -1.650 0.942 1.00 99.99 H new ATOM 154 N ALA A 348 6.460 -1.765 5.321 1.00 99.99 N ATOM 155 CA ALA A 348 6.416 -1.837 6.820 1.00 99.99 C ATOM 156 C ALA A 348 5.469 -2.945 7.304 1.00 99.99 C ATOM 157 O ALA A 348 5.990 -4.064 7.501 1.00 99.99 O ATOM 158 CB ALA A 348 6.050 -0.459 7.384 1.00 99.99 C ATOM 159 OXT ALA A 348 4.255 -2.681 7.460 1.00 99.99 O ATOM 0 H ALA A 348 5.525 -1.778 4.915 1.00 99.99 H new ATOM 0 HA ALA A 348 7.403 -2.106 7.197 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.017 -0.508 8.472 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.799 0.271 7.076 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.073 -0.158 7.005 1.00 99.99 H new