USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=1 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 :FLIP amide:sc= 0.696 F(o=-0.039,f=0.7) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.132 4.598 1.885 1.00 99.99 N ATOM 13 CA ASP A 2 4.222 3.687 1.491 1.00 99.99 C ATOM 14 C ASP A 2 4.030 3.164 0.061 1.00 99.99 C ATOM 15 O ASP A 2 5.008 2.985 -0.665 1.00 99.99 O ATOM 16 CB ASP A 2 4.408 2.533 2.489 1.00 99.99 C ATOM 17 CG ASP A 2 3.168 1.660 2.714 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.971 0.722 1.909 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.458 1.941 3.700 1.00 99.99 O ATOM 0 HA ASP A 2 5.141 4.273 1.510 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.221 1.898 2.138 1.00 99.99 H new ATOM 0 HB3 ASP A 2 4.719 2.949 3.447 1.00 99.99 H new ATOM 21 N GLU A 3 2.765 2.996 -0.332 1.00 99.99 N ATOM 22 CA GLU A 3 2.383 2.544 -1.677 1.00 99.99 C ATOM 23 C GLU A 3 1.620 3.700 -2.338 1.00 99.99 C ATOM 24 O GLU A 3 0.450 3.956 -2.047 1.00 99.99 O ATOM 25 CB GLU A 3 1.517 1.287 -1.552 1.00 99.99 C ATOM 26 CG GLU A 3 1.634 0.360 -2.767 1.00 99.99 C ATOM 27 CD GLU A 3 1.104 0.959 -4.070 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.102 0.764 -4.326 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.926 1.554 -4.799 1.00 99.99 O ATOM 0 H GLU A 3 1.967 3.171 0.279 1.00 99.99 H new ATOM 0 HA GLU A 3 3.248 2.285 -2.287 1.00 99.99 H new ATOM 0 HB2 GLU A 3 1.806 0.740 -0.655 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.475 1.581 -1.424 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.681 0.091 -2.904 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.093 -0.563 -2.559 1.00 99.99 H new ATOM 31 N ALA A 4 2.365 4.410 -3.186 1.00 99.99 N ATOM 32 CA ALA A 4 1.918 5.646 -3.853 1.00 99.99 C ATOM 33 C ALA A 4 0.645 5.492 -4.701 1.00 99.99 C ATOM 34 O ALA A 4 -0.200 6.387 -4.684 1.00 99.99 O ATOM 35 CB ALA A 4 3.060 6.193 -4.715 1.00 99.99 C ATOM 0 H ALA A 4 3.316 4.141 -3.437 1.00 99.99 H new ATOM 0 HA ALA A 4 1.653 6.344 -3.059 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.735 7.108 -5.211 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.921 6.409 -4.083 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.337 5.452 -5.465 1.00 99.99 H new ATOM 118 N GLN A 15 1.257 -3.120 1.246 1.00 99.99 N ATOM 119 CA GLN A 15 2.521 -2.980 1.998 1.00 99.99 C ATOM 120 C GLN A 15 3.678 -3.759 1.353 1.00 99.99 C ATOM 121 O GLN A 15 4.834 -3.361 1.490 1.00 99.99 O ATOM 122 CB GLN A 15 2.364 -3.439 3.456 1.00 99.99 C ATOM 123 CG GLN A 15 1.214 -2.779 4.232 1.00 99.99 C ATOM 124 CD GLN A 15 1.214 -1.250 4.155 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.381 -0.738 3.250 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 1.950 -0.575 4.873 1.00 99.99 N flip ATOM 0 HA GLN A 15 2.763 -1.917 1.974 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.214 -4.519 3.466 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.297 -3.242 3.984 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.266 -3.153 3.846 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.273 -3.081 5.278 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.565 -1.032 5.547 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.946 0.442 4.795 1.00 99.99 H new ATOM 130 N VAL A 16 3.339 -4.869 0.690 1.00 99.99 N ATOM 131 CA VAL A 16 4.296 -5.751 -0.009 1.00 99.99 C ATOM 132 C VAL A 16 4.955 -5.030 -1.201 1.00 99.99 C ATOM 133 O VAL A 16 6.154 -5.198 -1.419 1.00 99.99 O ATOM 134 CB VAL A 16 3.605 -7.071 -0.425 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.523 -8.014 -1.213 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.107 -7.843 0.802 1.00 99.99 C ATOM 0 H VAL A 16 2.374 -5.191 0.619 1.00 99.99 H new ATOM 0 HA VAL A 16 5.102 -6.007 0.679 1.00 99.99 H new ATOM 0 HB VAL A 16 2.776 -6.766 -1.064 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.976 -8.920 -1.473 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.858 -7.518 -2.124 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.387 -8.275 -0.602 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.626 -8.766 0.480 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.951 -8.080 1.450 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.390 -7.232 1.350 1.00 99.99 H new ATOM 138 N ALA A 17 4.181 -4.197 -1.903 1.00 99.99 N ATOM 139 CA ALA A 17 4.644 -3.502 -3.117 1.00 99.99 C ATOM 140 C ALA A 17 5.858 -2.571 -2.911 1.00 99.99 C ATOM 141 O ALA A 17 6.729 -2.594 -3.781 1.00 99.99 O ATOM 142 CB ALA A 17 3.472 -2.806 -3.822 1.00 99.99 C ATOM 0 H ALA A 17 3.216 -3.983 -1.650 1.00 99.99 H new ATOM 0 HA ALA A 17 5.031 -4.278 -3.778 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.835 -2.299 -4.716 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.725 -3.548 -4.104 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.023 -2.077 -3.148 1.00 99.99 H new ATOM 144 N PRO A 18 5.963 -1.786 -1.822 1.00 99.99 N ATOM 145 CA PRO A 18 7.234 -1.118 -1.471 1.00 99.99 C ATOM 146 C PRO A 18 8.209 -2.026 -0.701 1.00 99.99 C ATOM 147 O PRO A 18 9.399 -2.045 -1.016 1.00 99.99 O ATOM 148 CB PRO A 18 6.829 0.118 -0.667 1.00 99.99 C ATOM 149 CG PRO A 18 5.524 -0.305 0.005 1.00 99.99 C ATOM 150 CD PRO A 18 4.856 -1.180 -1.055 1.00 99.99 C ATOM 0 HA PRO A 18 7.793 -0.852 -2.368 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.589 0.387 0.066 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.686 0.986 -1.310 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.706 -0.857 0.927 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.907 0.555 0.265 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.232 -1.946 -0.595 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.209 -0.588 -1.702 1.00 99.99 H new ATOM 151 N ALA A 19 7.676 -2.783 0.262 1.00 99.99 N ATOM 152 CA ALA A 19 8.458 -3.681 1.126 1.00 99.99 C ATOM 153 C ALA A 19 7.909 -5.110 1.021 1.00 99.99 C ATOM 154 O ALA A 19 8.494 -5.863 0.214 1.00 99.99 O ATOM 155 CB ALA A 19 8.438 -3.150 2.566 1.00 99.99 C ATOM 0 H ALA A 19 6.677 -2.792 0.469 1.00 99.99 H new ATOM 0 HA ALA A 19 9.498 -3.710 0.801 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.017 -3.815 3.207 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.873 -2.151 2.592 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.409 -3.107 2.924 1.00 99.99 H new