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= 0.616 K(o=0.62,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.093 7.803 -1.640 1.00 99.99 N ATOM 2 CA ASP A 330 2.331 7.243 -2.238 1.00 99.99 C ATOM 3 C ASP A 330 3.104 6.173 -1.424 1.00 99.99 C ATOM 4 O ASP A 330 4.091 5.622 -1.907 1.00 99.99 O ATOM 5 CB ASP A 330 3.265 8.391 -2.652 1.00 99.99 C ATOM 6 CG ASP A 330 3.908 9.167 -1.495 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.315 9.196 -0.393 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.990 9.739 -1.748 1.00 99.99 O ATOM 0 HA ASP A 330 1.975 6.676 -3.098 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.058 7.983 -3.279 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.701 9.092 -3.268 1.00 99.99 H new ATOM 12 N ASP A 331 2.573 5.822 -0.251 1.00 99.99 N ATOM 13 CA ASP A 331 3.176 4.850 0.694 1.00 99.99 C ATOM 14 C ASP A 331 3.607 3.481 0.129 1.00 99.99 C ATOM 15 O ASP A 331 4.654 2.966 0.513 1.00 99.99 O ATOM 16 CB ASP A 331 2.269 4.632 1.919 1.00 99.99 C ATOM 17 CG ASP A 331 0.811 4.334 1.554 1.00 99.99 C ATOM 18 OD1 ASP A 331 0.522 3.171 1.190 1.00 99.99 O ATOM 19 OD2 ASP A 331 0.063 5.328 1.423 1.00 99.99 O ATOM 0 H ASP A 331 1.691 6.209 0.086 1.00 99.99 H new ATOM 0 HA ASP A 331 4.112 5.339 0.965 1.00 99.99 H new ATOM 0 HB2 ASP A 331 2.663 3.806 2.511 1.00 99.99 H new ATOM 0 HB3 ASP A 331 2.303 5.521 2.549 1.00 99.99 H new ATOM 21 N GLU A 332 2.838 2.937 -0.812 1.00 99.99 N ATOM 22 CA GLU A 332 3.094 1.588 -1.346 1.00 99.99 C ATOM 23 C GLU A 332 3.461 1.650 -2.839 1.00 99.99 C ATOM 24 O GLU A 332 2.614 1.496 -3.720 1.00 99.99 O ATOM 25 CB GLU A 332 1.860 0.717 -1.074 1.00 99.99 C ATOM 26 CG GLU A 332 2.191 -0.776 -0.978 1.00 99.99 C ATOM 27 CD GLU A 332 2.741 -1.376 -2.272 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.917 -1.802 -3.107 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.985 -1.351 -2.418 1.00 99.99 O ATOM 0 H GLU A 332 2.031 3.404 -1.225 1.00 99.99 H new ATOM 0 HA GLU A 332 3.952 1.137 -0.846 1.00 99.99 H new ATOM 0 HB2 GLU A 332 1.392 1.040 -0.144 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.131 0.872 -1.869 1.00 99.99 H new ATOM 0 HG2 GLU A 332 2.920 -0.925 -0.182 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.291 -1.319 -0.692 1.00 99.99 H new ATOM 31 N ALA A 333 4.770 1.675 -3.070 1.00 99.99 N ATOM 32 CA ALA A 333 5.384 1.817 -4.408 1.00 99.99 C ATOM 33 C ALA A 333 4.850 0.877 -5.507 1.00 99.99 C ATOM 34 O ALA A 333 4.525 1.344 -6.597 1.00 99.99 O ATOM 35 CB ALA A 333 6.902 1.657 -4.278 1.00 99.99 C ATOM 0 H ALA A 333 5.459 1.596 -2.322 1.00 99.99 H new ATOM 0 HA ALA A 333 5.102 2.813 -4.748 1.00 99.99 H new ATOM 0 HB1 ALA A 333 7.364 1.760 -5.260 1.00 99.99 H new ATOM 0 HB2 ALA A 333 7.293 2.425 -3.610 1.00 99.99 H new ATOM 0 HB3 ALA A 333 7.131 0.672 -3.871 1.00 99.99 H new ATOM 121 N GLN A 344 0.619 -1.846 3.158 1.00 99.99 N ATOM 122 CA GLN A 344 1.582 -1.224 4.101 1.00 99.99 C ATOM 123 C GLN A 344 2.645 -2.209 4.619 1.00 99.99 C ATOM 124 O GLN A 344 3.795 -1.829 4.843 1.00 99.99 O ATOM 125 CB GLN A 344 0.896 -0.582 5.319 1.00 99.99 C ATOM 126 CG GLN A 344 -0.258 0.391 5.034 1.00 99.99 C ATOM 127 CD GLN A 344 -0.005 1.365 3.878 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.721 2.344 3.959 1.00 99.99 O ATOM 129 NE2 GLN A 344 -0.656 1.105 2.768 1.00 99.99 N ATOM 0 HA GLN A 344 2.069 -0.451 3.507 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.516 -1.382 5.955 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.654 -0.050 5.894 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.156 -0.186 4.814 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.462 0.966 5.937 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -1.260 0.285 2.711 1.00 99.99 H new ATOM 0 HE22 GLN A 344 -0.558 1.723 1.963 1.00 99.99 H new ATOM 133 N VAL A 345 2.243 -3.475 4.744 1.00 99.99 N ATOM 134 CA VAL A 345 3.132 -4.603 5.100 1.00 99.99 C ATOM 135 C VAL A 345 4.331 -4.726 4.133 1.00 99.99 C ATOM 136 O VAL A 345 5.462 -4.872 4.592 1.00 99.99 O ATOM 137 CB VAL A 345 2.327 -5.918 5.215 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.201 -7.129 5.567 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.237 -5.808 6.289 1.00 99.99 C ATOM 0 H VAL A 345 1.274 -3.759 4.600 1.00 99.99 H new ATOM 0 HA VAL A 345 3.560 -4.395 6.081 1.00 99.99 H new ATOM 0 HB VAL A 345 1.889 -6.071 4.229 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.578 -8.021 5.633 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.956 -7.270 4.793 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.692 -6.957 6.525 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.687 -6.748 6.347 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.697 -5.596 7.254 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.551 -5.002 6.030 1.00 99.99 H new ATOM 141 N ALA A 346 4.102 -4.478 2.842 1.00 99.99 N ATOM 142 CA ALA A 346 5.156 -4.558 1.807 1.00 99.99 C ATOM 143 C ALA A 346 6.315 -3.547 1.982 1.00 99.99 C ATOM 144 O ALA A 346 7.432 -3.875 1.581 1.00 99.99 O ATOM 145 CB ALA A 346 4.539 -4.520 0.401 1.00 99.99 C ATOM 0 H ALA A 346 3.186 -4.216 2.477 1.00 99.99 H new ATOM 0 HA ALA A 346 5.639 -5.526 1.943 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.331 -4.580 -0.346 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.860 -5.364 0.279 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.987 -3.589 0.271 1.00 99.99 H new ATOM 147 N PRO A 347 6.054 -2.304 2.434 1.00 99.99 N ATOM 148 CA PRO A 347 7.101 -1.476 3.066 1.00 99.99 C ATOM 149 C PRO A 347 7.535 -2.024 4.437 1.00 99.99 C ATOM 150 O PRO A 347 8.715 -2.297 4.635 1.00 99.99 O ATOM 151 CB PRO A 347 6.495 -0.074 3.181 1.00 99.99 C ATOM 152 CG PRO A 347 5.575 -0.009 1.968 1.00 99.99 C ATOM 153 CD PRO A 347 4.993 -1.423 1.910 1.00 99.99 C ATOM 0 HA PRO A 347 8.013 -1.474 2.469 1.00 99.99 H new ATOM 0 HB2 PRO A 347 5.946 0.055 4.114 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.260 0.702 3.152 1.00 99.99 H new ATOM 0 HG2 PRO A 347 4.797 0.744 2.090 1.00 99.99 H new ATOM 0 HG3 PRO A 347 6.121 0.242 1.059 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.086 -1.500 2.510 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.724 -1.696 0.890 1.00 99.99 H new ATOM 154 N ALA A 348 6.594 -2.104 5.382 1.00 99.99 N ATOM 155 CA ALA A 348 6.867 -2.591 6.755 1.00 99.99 C ATOM 156 C ALA A 348 5.838 -3.600 7.300 1.00 99.99 C ATOM 157 O ALA A 348 6.280 -4.667 7.779 1.00 99.99 O ATOM 158 CB ALA A 348 6.987 -1.394 7.707 1.00 99.99 C ATOM 159 OXT ALA A 348 4.637 -3.240 7.327 1.00 99.99 O ATOM 0 H ALA A 348 5.622 -1.836 5.227 1.00 99.99 H new ATOM 0 HA ALA A 348 7.806 -3.142 6.697 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.188 -1.751 8.717 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.804 -0.750 7.381 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.055 -0.829 7.701 1.00 99.99 H new