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= -0.054 X(o=-0.054,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.411 5.267 1.631 1.00 99.99 N ATOM 13 CA ASP A 2 4.372 4.157 1.467 1.00 99.99 C ATOM 14 C ASP A 2 4.160 3.402 0.146 1.00 99.99 C ATOM 15 O ASP A 2 5.128 3.001 -0.497 1.00 99.99 O ATOM 16 CB ASP A 2 4.330 3.199 2.669 1.00 99.99 C ATOM 17 CG ASP A 2 2.983 2.498 2.884 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.811 1.410 2.290 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.167 3.054 3.647 1.00 99.99 O ATOM 0 HA ASP A 2 5.367 4.600 1.427 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.102 2.441 2.539 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.581 3.758 3.570 1.00 99.99 H new ATOM 21 N GLU A 3 2.889 3.271 -0.238 1.00 99.99 N ATOM 22 CA GLU A 3 2.494 2.723 -1.541 1.00 99.99 C ATOM 23 C GLU A 3 1.728 3.845 -2.254 1.00 99.99 C ATOM 24 O GLU A 3 0.547 4.086 -2.005 1.00 99.99 O ATOM 25 CB GLU A 3 1.631 1.475 -1.332 1.00 99.99 C ATOM 26 CG GLU A 3 1.748 0.482 -2.491 1.00 99.99 C ATOM 27 CD GLU A 3 1.232 1.007 -3.831 1.00 99.99 C ATOM 28 OE1 GLU A 3 2.055 1.590 -4.568 1.00 99.99 O ATOM 29 OE2 GLU A 3 0.038 0.767 -4.104 1.00 99.99 O ATOM 0 H GLU A 3 2.099 3.543 0.348 1.00 99.99 H new ATOM 0 HA GLU A 3 3.348 2.411 -2.143 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.927 0.983 -0.405 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.589 1.773 -1.216 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.794 0.198 -2.605 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.198 -0.423 -2.234 1.00 99.99 H new ATOM 31 N ALA A 4 2.500 4.569 -3.067 1.00 99.99 N ATOM 32 CA ALA A 4 2.058 5.787 -3.769 1.00 99.99 C ATOM 33 C ALA A 4 0.847 5.586 -4.693 1.00 99.99 C ATOM 34 O ALA A 4 -0.007 6.469 -4.766 1.00 99.99 O ATOM 35 CB ALA A 4 3.235 6.363 -4.562 1.00 99.99 C ATOM 0 H ALA A 4 3.471 4.324 -3.263 1.00 99.99 H new ATOM 0 HA ALA A 4 1.723 6.483 -3.000 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.915 7.265 -5.084 1.00 99.99 H new ATOM 0 HB2 ALA A 4 4.048 6.608 -3.879 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.580 5.626 -5.288 1.00 99.99 H new ATOM 118 N GLN A 15 1.289 -3.114 1.223 1.00 99.99 N ATOM 119 CA GLN A 15 2.558 -2.959 1.963 1.00 99.99 C ATOM 120 C GLN A 15 3.706 -3.778 1.357 1.00 99.99 C ATOM 121 O GLN A 15 4.870 -3.410 1.517 1.00 99.99 O ATOM 122 CB GLN A 15 2.402 -3.320 3.448 1.00 99.99 C ATOM 123 CG GLN A 15 1.299 -2.556 4.197 1.00 99.99 C ATOM 124 CD GLN A 15 1.307 -1.045 3.956 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.060 -0.296 4.580 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.456 -0.630 3.020 1.00 99.99 N ATOM 0 HA GLN A 15 2.815 -1.903 1.877 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.198 -4.388 3.526 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.352 -3.139 3.951 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.330 -2.955 3.898 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.405 -2.743 5.266 1.00 99.99 H new ATOM 0 HE21 GLN A 15 -0.141 -1.303 2.539 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.401 0.361 2.784 1.00 99.99 H new ATOM 130 N VAL A 16 3.355 -4.888 0.702 1.00 99.99 N ATOM 131 CA VAL A 16 4.303 -5.773 -0.007 1.00 99.99 C ATOM 132 C VAL A 16 4.948 -5.042 -1.202 1.00 99.99 C ATOM 133 O VAL A 16 6.140 -5.222 -1.448 1.00 99.99 O ATOM 134 CB VAL A 16 3.604 -7.087 -0.425 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.520 -8.035 -1.209 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.092 -7.856 0.797 1.00 99.99 C ATOM 0 H VAL A 16 2.388 -5.209 0.644 1.00 99.99 H new ATOM 0 HA VAL A 16 5.113 -6.040 0.671 1.00 99.99 H new ATOM 0 HB VAL A 16 2.780 -6.776 -1.067 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.969 -8.938 -1.472 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.863 -7.541 -2.118 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.380 -8.301 -0.594 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.605 -8.775 0.471 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.930 -8.101 1.450 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.376 -7.240 1.341 1.00 99.99 H new ATOM 138 N ALA A 17 4.173 -4.181 -1.869 1.00 99.99 N ATOM 139 CA ALA A 17 4.626 -3.455 -3.070 1.00 99.99 C ATOM 140 C ALA A 17 5.851 -2.540 -2.853 1.00 99.99 C ATOM 141 O ALA A 17 6.710 -2.547 -3.736 1.00 99.99 O ATOM 142 CB ALA A 17 3.452 -2.731 -3.740 1.00 99.99 C ATOM 0 H ALA A 17 3.214 -3.965 -1.596 1.00 99.99 H new ATOM 0 HA ALA A 17 4.997 -4.215 -3.758 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.808 -2.202 -4.624 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.695 -3.459 -4.033 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.017 -2.017 -3.040 1.00 99.99 H new ATOM 144 N PRO A 18 5.977 -1.785 -1.746 1.00 99.99 N ATOM 145 CA PRO A 18 7.263 -1.153 -1.387 1.00 99.99 C ATOM 146 C PRO A 18 8.232 -2.112 -0.677 1.00 99.99 C ATOM 147 O PRO A 18 9.400 -2.188 -1.057 1.00 99.99 O ATOM 148 CB PRO A 18 6.894 0.063 -0.532 1.00 99.99 C ATOM 149 CG PRO A 18 5.576 -0.341 0.124 1.00 99.99 C ATOM 150 CD PRO A 18 4.887 -1.173 -0.958 1.00 99.99 C ATOM 0 HA PRO A 18 7.815 -0.857 -2.279 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.662 0.277 0.211 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.780 0.960 -1.140 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.740 -0.919 1.033 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.981 0.529 0.402 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.247 -1.937 -0.516 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.252 -0.549 -1.587 1.00 99.99 H new ATOM 151 N ALA A 19 7.713 -2.860 0.303 1.00 99.99 N ATOM 152 CA ALA A 19 8.495 -3.808 1.110 1.00 99.99 C ATOM 153 C ALA A 19 7.859 -5.203 1.043 1.00 99.99 C ATOM 154 O ALA A 19 8.357 -5.996 0.216 1.00 99.99 O ATOM 155 CB ALA A 19 8.610 -3.287 2.548 1.00 99.99 C ATOM 0 H ALA A 19 6.727 -2.825 0.562 1.00 99.99 H new ATOM 0 HA ALA A 19 9.505 -3.895 0.710 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.190 -3.991 3.145 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.108 -2.317 2.545 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.614 -3.182 2.978 1.00 99.99 H new