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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 0.606 8.557 1.413 1.00 99.99 N ATOM 2 CA ASP A 330 1.934 8.800 0.798 1.00 99.99 C ATOM 3 C ASP A 330 3.128 7.974 1.342 1.00 99.99 C ATOM 4 O ASP A 330 4.004 7.576 0.578 1.00 99.99 O ATOM 5 CB ASP A 330 2.257 10.303 0.811 1.00 99.99 C ATOM 6 CG ASP A 330 2.512 10.918 2.194 1.00 99.99 C ATOM 7 OD1 ASP A 330 1.982 10.379 3.196 1.00 99.99 O ATOM 8 OD2 ASP A 330 3.277 11.903 2.229 1.00 99.99 O ATOM 0 HA ASP A 330 1.822 8.430 -0.221 1.00 99.99 H new ATOM 0 HB2 ASP A 330 3.137 10.472 0.191 1.00 99.99 H new ATOM 0 HB3 ASP A 330 1.430 10.837 0.343 1.00 99.99 H new ATOM 12 N ASP A 331 3.113 7.691 2.648 1.00 99.99 N ATOM 13 CA ASP A 331 4.134 6.866 3.340 1.00 99.99 C ATOM 14 C ASP A 331 4.348 5.466 2.724 1.00 99.99 C ATOM 15 O ASP A 331 5.421 4.880 2.834 1.00 99.99 O ATOM 16 CB ASP A 331 3.802 6.733 4.840 1.00 99.99 C ATOM 17 CG ASP A 331 2.530 5.939 5.188 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.547 6.050 4.417 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.560 5.236 6.218 1.00 99.99 O ATOM 0 H ASP A 331 2.382 8.030 3.274 1.00 99.99 H new ATOM 0 HA ASP A 331 5.074 7.403 3.208 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.648 6.259 5.337 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.706 7.734 5.260 1.00 99.99 H new ATOM 21 N GLU A 332 3.271 4.936 2.157 1.00 99.99 N ATOM 22 CA GLU A 332 3.230 3.626 1.491 1.00 99.99 C ATOM 23 C GLU A 332 2.889 3.846 0.008 1.00 99.99 C ATOM 24 O GLU A 332 1.782 4.265 -0.324 1.00 99.99 O ATOM 25 CB GLU A 332 2.212 2.760 2.243 1.00 99.99 C ATOM 26 CG GLU A 332 1.902 1.418 1.581 1.00 99.99 C ATOM 27 CD GLU A 332 0.576 1.450 0.816 1.00 99.99 C ATOM 28 OE1 GLU A 332 -0.455 1.173 1.467 1.00 99.99 O ATOM 29 OE2 GLU A 332 0.624 1.680 -0.413 1.00 99.99 O ATOM 0 H GLU A 332 2.371 5.415 2.144 1.00 99.99 H new ATOM 0 HA GLU A 332 4.186 3.103 1.515 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.586 2.575 3.250 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.284 3.322 2.346 1.00 99.99 H new ATOM 0 HG2 GLU A 332 2.709 1.156 0.897 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.863 0.638 2.342 1.00 99.99 H new ATOM 31 N ALA A 333 3.952 3.800 -0.787 1.00 99.99 N ATOM 32 CA ALA A 333 3.905 3.946 -2.258 1.00 99.99 C ATOM 33 C ALA A 333 3.160 2.842 -3.032 1.00 99.99 C ATOM 34 O ALA A 333 2.644 3.108 -4.117 1.00 99.99 O ATOM 35 CB ALA A 333 5.336 4.074 -2.787 1.00 99.99 C ATOM 0 H ALA A 333 4.897 3.657 -0.430 1.00 99.99 H new ATOM 0 HA ALA A 333 3.313 4.843 -2.438 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.315 4.182 -3.871 1.00 99.99 H new ATOM 0 HB2 ALA A 333 5.811 4.950 -2.344 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.903 3.181 -2.523 1.00 99.99 H new ATOM 121 N GLN A 344 0.407 -1.709 2.984 1.00 99.99 N ATOM 122 CA GLN A 344 1.225 -1.048 4.026 1.00 99.99 C ATOM 123 C GLN A 344 2.382 -1.891 4.589 1.00 99.99 C ATOM 124 O GLN A 344 3.509 -1.401 4.669 1.00 99.99 O ATOM 125 CB GLN A 344 0.345 -0.564 5.186 1.00 99.99 C ATOM 126 CG GLN A 344 -0.553 0.612 4.793 1.00 99.99 C ATOM 127 CD GLN A 344 -1.483 0.998 5.944 1.00 99.99 C ATOM 128 OE1 GLN A 344 -2.559 0.448 6.135 1.00 99.99 O ATOM 129 NE2 GLN A 344 -1.058 1.930 6.767 1.00 99.99 N ATOM 0 HA GLN A 344 1.688 -0.208 3.508 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.276 -1.389 5.535 1.00 99.99 H new ATOM 0 HB3 GLN A 344 0.981 -0.268 6.020 1.00 99.99 H new ATOM 0 HG2 GLN A 344 0.063 1.468 4.515 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.144 0.346 3.916 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.160 2.385 6.602 1.00 99.99 H new ATOM 0 HE22 GLN A 344 -1.626 2.199 7.570 1.00 99.99 H new ATOM 133 N VAL A 345 2.099 -3.147 4.932 1.00 99.99 N ATOM 134 CA VAL A 345 3.105 -4.082 5.476 1.00 99.99 C ATOM 135 C VAL A 345 4.236 -4.427 4.487 1.00 99.99 C ATOM 136 O VAL A 345 5.396 -4.472 4.889 1.00 99.99 O ATOM 137 CB VAL A 345 2.432 -5.305 6.132 1.00 99.99 C ATOM 138 CG1 VAL A 345 1.869 -6.339 5.148 1.00 99.99 C ATOM 139 CG2 VAL A 345 3.357 -5.953 7.165 1.00 99.99 C ATOM 0 H VAL A 345 1.168 -3.553 4.844 1.00 99.99 H new ATOM 0 HA VAL A 345 3.629 -3.558 6.275 1.00 99.99 H new ATOM 0 HB VAL A 345 1.554 -4.909 6.642 1.00 99.99 H new ATOM 0 HG11 VAL A 345 1.416 -7.161 5.703 1.00 99.99 H new ATOM 0 HG12 VAL A 345 1.115 -5.868 4.517 1.00 99.99 H new ATOM 0 HG13 VAL A 345 2.675 -6.724 4.524 1.00 99.99 H new ATOM 0 HG21 VAL A 345 2.858 -6.813 7.612 1.00 99.99 H new ATOM 0 HG22 VAL A 345 4.275 -6.280 6.677 1.00 99.99 H new ATOM 0 HG23 VAL A 345 3.598 -5.228 7.943 1.00 99.99 H new ATOM 141 N ALA A 346 3.904 -4.460 3.195 1.00 99.99 N ATOM 142 CA ALA A 346 4.871 -4.736 2.111 1.00 99.99 C ATOM 143 C ALA A 346 6.129 -3.830 2.090 1.00 99.99 C ATOM 144 O ALA A 346 7.171 -4.305 1.642 1.00 99.99 O ATOM 145 CB ALA A 346 4.142 -4.762 0.760 1.00 99.99 C ATOM 0 H ALA A 346 2.954 -4.296 2.861 1.00 99.99 H new ATOM 0 HA ALA A 346 5.286 -5.722 2.321 1.00 99.99 H new ATOM 0 HB1 ALA A 346 4.858 -4.966 -0.036 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.381 -5.542 0.772 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.668 -3.796 0.584 1.00 99.99 H new ATOM 147 N PRO A 347 6.031 -2.537 2.454 1.00 99.99 N ATOM 148 CA PRO A 347 7.225 -1.780 2.882 1.00 99.99 C ATOM 149 C PRO A 347 7.420 -1.688 4.408 1.00 99.99 C ATOM 150 O PRO A 347 8.560 -1.656 4.867 1.00 99.99 O ATOM 151 CB PRO A 347 7.067 -0.400 2.242 1.00 99.99 C ATOM 152 CG PRO A 347 5.553 -0.195 2.213 1.00 99.99 C ATOM 153 CD PRO A 347 5.017 -1.599 1.930 1.00 99.99 C ATOM 0 HA PRO A 347 8.128 -2.297 2.558 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.566 0.373 2.826 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.496 -0.370 1.240 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.181 0.195 3.160 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.257 0.513 1.439 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.054 -1.754 2.417 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.862 -1.749 0.862 1.00 99.99 H new ATOM 154 N ALA A 348 6.329 -1.556 5.167 1.00 99.99 N ATOM 155 CA ALA A 348 6.381 -1.430 6.643 1.00 99.99 C ATOM 156 C ALA A 348 5.527 -2.462 7.410 1.00 99.99 C ATOM 157 O ALA A 348 6.131 -3.436 7.909 1.00 99.99 O ATOM 158 CB ALA A 348 6.032 0.011 7.035 1.00 99.99 C ATOM 159 OXT ALA A 348 4.304 -2.227 7.560 1.00 99.99 O ATOM 0 H ALA A 348 5.383 -1.532 4.786 1.00 99.99 H new ATOM 0 HA ALA A 348 7.401 -1.663 6.947 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.068 0.112 8.120 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.750 0.695 6.583 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.029 0.252 6.681 1.00 99.99 H new