USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 9 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 15 GLN : amide:sc= -0.35 X(o=-0.35,f=0.019) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.707 6.034 4.393 1.00 99.99 N ATOM 13 CA ASP A 2 4.880 5.136 4.451 1.00 99.99 C ATOM 14 C ASP A 2 5.036 4.241 3.210 1.00 99.99 C ATOM 15 O ASP A 2 6.156 3.911 2.820 1.00 99.99 O ATOM 16 CB ASP A 2 4.822 4.276 5.724 1.00 99.99 C ATOM 17 CG ASP A 2 3.588 3.365 5.816 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.689 2.218 5.331 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.575 3.836 6.376 1.00 99.99 O ATOM 0 HA ASP A 2 5.760 5.780 4.473 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.719 3.659 5.773 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.840 4.933 6.593 1.00 99.99 H new ATOM 21 N GLU A 3 3.897 3.902 2.607 1.00 99.99 N ATOM 22 CA GLU A 3 3.801 2.974 1.471 1.00 99.99 C ATOM 23 C GLU A 3 3.280 3.740 0.244 1.00 99.99 C ATOM 24 O GLU A 3 2.478 4.667 0.368 1.00 99.99 O ATOM 25 CB GLU A 3 2.889 1.838 1.957 1.00 99.99 C ATOM 26 CG GLU A 3 2.608 0.710 0.963 1.00 99.99 C ATOM 27 CD GLU A 3 1.544 1.056 -0.081 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.571 1.753 0.284 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.726 0.593 -1.226 1.00 99.99 O ATOM 0 H GLU A 3 2.992 4.271 2.899 1.00 99.99 H new ATOM 0 HA GLU A 3 4.752 2.547 1.152 1.00 99.99 H new ATOM 0 HB2 GLU A 3 3.336 1.401 2.850 1.00 99.99 H new ATOM 0 HB3 GLU A 3 1.935 2.272 2.258 1.00 99.99 H new ATOM 0 HG2 GLU A 3 3.535 0.450 0.451 1.00 99.99 H new ATOM 0 HG3 GLU A 3 2.289 -0.175 1.513 1.00 99.99 H new ATOM 31 N ALA A 4 3.741 3.284 -0.925 1.00 99.99 N ATOM 32 CA ALA A 4 3.538 3.939 -2.232 1.00 99.99 C ATOM 33 C ALA A 4 2.074 4.289 -2.542 1.00 99.99 C ATOM 34 O ALA A 4 1.770 5.458 -2.780 1.00 99.99 O ATOM 35 CB ALA A 4 4.135 3.056 -3.334 1.00 99.99 C ATOM 0 H ALA A 4 4.283 2.423 -0.996 1.00 99.99 H new ATOM 0 HA ALA A 4 4.054 4.898 -2.190 1.00 99.99 H new ATOM 0 HB1 ALA A 4 3.988 3.534 -4.303 1.00 99.99 H new ATOM 0 HB2 ALA A 4 5.201 2.920 -3.154 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.640 2.085 -3.330 1.00 99.99 H new ATOM 118 N GLN A 15 1.305 -3.054 1.269 1.00 99.99 N ATOM 119 CA GLN A 15 2.578 -2.908 2.004 1.00 99.99 C ATOM 120 C GLN A 15 3.720 -3.719 1.371 1.00 99.99 C ATOM 121 O GLN A 15 4.877 -3.311 1.454 1.00 99.99 O ATOM 122 CB GLN A 15 2.435 -3.316 3.478 1.00 99.99 C ATOM 123 CG GLN A 15 1.337 -2.579 4.263 1.00 99.99 C ATOM 124 CD GLN A 15 1.382 -1.054 4.129 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.189 -0.375 4.763 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.502 -0.552 3.268 1.00 99.99 N ATOM 0 HA GLN A 15 2.830 -1.849 1.944 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.234 -4.386 3.523 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.389 -3.149 3.978 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.364 -2.933 3.923 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.422 -2.842 5.317 1.00 99.99 H new ATOM 0 HE21 GLN A 15 -0.140 -1.173 2.775 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.469 0.454 3.101 1.00 99.99 H new ATOM 130 N VAL A 16 3.363 -4.855 0.764 1.00 99.99 N ATOM 131 CA VAL A 16 4.294 -5.757 0.058 1.00 99.99 C ATOM 132 C VAL A 16 4.899 -5.082 -1.189 1.00 99.99 C ATOM 133 O VAL A 16 6.075 -5.300 -1.480 1.00 99.99 O ATOM 134 CB VAL A 16 3.592 -7.098 -0.266 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.462 -8.063 -1.083 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.196 -7.829 1.021 1.00 99.99 C ATOM 0 H VAL A 16 2.398 -5.185 0.746 1.00 99.99 H new ATOM 0 HA VAL A 16 5.135 -5.979 0.715 1.00 99.99 H new ATOM 0 HB VAL A 16 2.719 -6.824 -0.858 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.907 -8.981 -1.273 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.729 -7.598 -2.032 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.369 -8.296 -0.525 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.704 -8.769 0.769 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.088 -8.034 1.613 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.513 -7.206 1.598 1.00 99.99 H new ATOM 138 N ALA A 17 4.120 -4.212 -1.842 1.00 99.99 N ATOM 139 CA ALA A 17 4.524 -3.544 -3.093 1.00 99.99 C ATOM 140 C ALA A 17 5.827 -2.724 -2.993 1.00 99.99 C ATOM 141 O ALA A 17 6.597 -2.781 -3.954 1.00 99.99 O ATOM 142 CB ALA A 17 3.357 -2.734 -3.674 1.00 99.99 C ATOM 0 H ALA A 17 3.189 -3.948 -1.520 1.00 99.99 H new ATOM 0 HA ALA A 17 4.773 -4.340 -3.795 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.675 -2.249 -4.597 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.520 -3.400 -3.884 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.046 -1.977 -2.954 1.00 99.99 H new ATOM 144 N PRO A 18 6.106 -1.992 -1.899 1.00 99.99 N ATOM 145 CA PRO A 18 7.472 -1.495 -1.645 1.00 99.99 C ATOM 146 C PRO A 18 8.345 -2.479 -0.844 1.00 99.99 C ATOM 147 O PRO A 18 9.497 -2.705 -1.214 1.00 99.99 O ATOM 148 CB PRO A 18 7.284 -0.156 -0.927 1.00 99.99 C ATOM 149 CG PRO A 18 5.977 -0.347 -0.162 1.00 99.99 C ATOM 150 CD PRO A 18 5.135 -1.215 -1.100 1.00 99.99 C ATOM 0 HA PRO A 18 8.022 -1.379 -2.579 1.00 99.99 H new ATOM 0 HB2 PRO A 18 8.115 0.060 -0.256 1.00 99.99 H new ATOM 0 HB3 PRO A 18 7.220 0.673 -1.632 1.00 99.99 H new ATOM 0 HG2 PRO A 18 6.142 -0.837 0.798 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.491 0.606 0.046 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.474 -1.874 -0.537 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.502 -0.601 -1.741 1.00 99.99 H new ATOM 151 N ALA A 19 7.768 -3.071 0.207 1.00 99.99 N ATOM 152 CA ALA A 19 8.463 -4.015 1.096 1.00 99.99 C ATOM 153 C ALA A 19 7.683 -5.335 1.180 1.00 99.99 C ATOM 154 O ALA A 19 8.041 -6.234 0.390 1.00 99.99 O ATOM 155 CB ALA A 19 8.669 -3.365 2.471 1.00 99.99 C ATOM 0 H ALA A 19 6.796 -2.908 0.469 1.00 99.99 H new ATOM 0 HA ALA A 19 9.447 -4.254 0.693 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.184 -4.064 3.130 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.269 -2.462 2.360 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.701 -3.107 2.900 1.00 99.99 H new