USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.238 K(o=-0.24,f=-0.86) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 -0.276 -4.049 3.089 1.00 0.00 N ATOM 25 CA ALA A 3 0.548 -3.879 4.322 1.00 0.00 C ATOM 26 C ALA A 3 1.944 -3.203 4.099 1.00 0.00 C ATOM 27 O ALA A 3 2.408 -2.470 4.972 1.00 0.00 O ATOM 28 CB ALA A 3 0.642 -5.250 4.974 1.00 0.00 C ATOM 0 HA ALA A 3 0.057 -3.164 4.983 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.237 -5.180 5.884 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.359 -5.605 5.221 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.115 -5.949 4.284 1.00 0.00 H new ATOM 34 N GLU A 4 2.614 -3.427 2.955 1.00 0.00 N ATOM 35 CA GLU A 4 3.779 -2.596 2.532 1.00 0.00 C ATOM 36 C GLU A 4 3.393 -1.088 2.258 1.00 0.00 C ATOM 37 O GLU A 4 4.096 -0.165 2.680 1.00 0.00 O ATOM 38 CB GLU A 4 4.442 -3.266 1.339 1.00 0.00 C ATOM 39 CG GLU A 4 5.227 -4.569 1.664 1.00 0.00 C ATOM 40 CD GLU A 4 6.283 -4.925 0.649 1.00 0.00 C ATOM 41 OE1 GLU A 4 7.439 -4.487 0.822 1.00 0.00 O ATOM 42 OE2 GLU A 4 5.971 -5.669 -0.300 1.00 0.00 O ATOM 0 H GLU A 4 2.377 -4.173 2.301 1.00 0.00 H new ATOM 0 HA GLU A 4 4.495 -2.543 3.352 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.675 -3.498 0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.126 -2.554 0.876 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.700 -4.461 2.640 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.521 -5.395 1.742 1.00 0.00 H new ATOM 49 N ALA A 5 2.243 -0.844 1.588 1.00 0.00 N ATOM 50 CA ALA A 5 1.599 0.504 1.524 1.00 0.00 C ATOM 51 C ALA A 5 1.330 1.116 2.937 1.00 0.00 C ATOM 52 O ALA A 5 1.677 2.275 3.121 1.00 0.00 O ATOM 53 CB ALA A 5 0.253 0.330 0.810 1.00 0.00 C ATOM 0 H ALA A 5 1.733 -1.565 1.078 1.00 0.00 H new ATOM 0 HA ALA A 5 2.273 1.182 1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.250 1.294 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.421 -0.062 -0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.370 -0.366 1.372 1.00 0.00 H new ATOM 59 N ALA A 6 0.735 0.387 3.906 1.00 0.00 N ATOM 60 CA ALA A 6 0.664 0.817 5.331 1.00 0.00 C ATOM 61 C ALA A 6 2.045 1.085 6.042 1.00 0.00 C ATOM 62 O ALA A 6 2.171 2.072 6.770 1.00 0.00 O ATOM 63 CB ALA A 6 -0.019 -0.350 6.027 1.00 0.00 C ATOM 0 H ALA A 6 0.290 -0.514 3.730 1.00 0.00 H new ATOM 0 HA ALA A 6 0.150 1.777 5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.120 -0.131 7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.007 -0.505 5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.580 -1.252 5.897 1.00 0.00 H new ATOM 69 N LYS A 7 3.077 0.233 5.822 1.00 0.00 N ATOM 70 CA LYS A 7 4.487 0.510 6.248 1.00 0.00 C ATOM 71 C LYS A 7 5.071 1.854 5.658 1.00 0.00 C ATOM 72 O LYS A 7 5.685 2.638 6.388 1.00 0.00 O ATOM 73 CB LYS A 7 5.280 -0.788 5.888 1.00 0.00 C ATOM 74 CG LYS A 7 6.463 -1.193 6.789 1.00 0.00 C ATOM 75 CD LYS A 7 7.753 -0.369 6.587 1.00 0.00 C ATOM 76 CE LYS A 7 9.015 -1.036 7.172 1.00 0.00 C ATOM 77 NZ LYS A 7 8.970 -1.064 8.667 1.00 0.00 N ATOM 0 H LYS A 7 2.965 -0.663 5.347 1.00 0.00 H new ATOM 0 HA LYS A 7 4.564 0.708 7.317 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.573 -1.617 5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.659 -0.676 4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.153 -1.104 7.830 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.691 -2.244 6.612 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.903 -0.202 5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.624 0.610 7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.102 -2.053 6.789 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.902 -0.494 6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.832 -1.518 9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.911 -0.092 9.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.136 -1.602 8.979 1.00 0.00 H new ATOM 91 N ALA A 8 4.843 2.130 4.358 1.00 0.00 N ATOM 92 CA ALA A 8 5.056 3.463 3.743 1.00 0.00 C ATOM 93 C ALA A 8 4.170 4.616 4.334 1.00 0.00 C ATOM 94 O ALA A 8 4.673 5.716 4.541 1.00 0.00 O ATOM 95 CB ALA A 8 4.727 3.339 2.268 1.00 0.00 C ATOM 0 H ALA A 8 4.503 1.431 3.697 1.00 0.00 H new ATOM 0 HA ALA A 8 6.091 3.738 3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.872 4.303 1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.382 2.598 1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.689 3.026 2.152 1.00 0.00 H new ATOM 101 N HIS A 9 2.859 4.380 4.575 1.00 0.00 N ATOM 102 CA HIS A 9 1.971 5.307 5.334 1.00 0.00 C ATOM 103 C HIS A 9 2.529 5.694 6.749 1.00 0.00 C ATOM 104 O HIS A 9 2.750 6.889 6.933 1.00 0.00 O ATOM 105 CB HIS A 9 0.541 4.702 5.244 1.00 0.00 C ATOM 106 CG HIS A 9 -0.162 4.479 3.879 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.048 3.411 3.677 1.00 0.00 N ATOM 108 CD2 HIS A 9 0.066 5.131 2.679 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.387 3.541 2.316 1.00 0.00 C ATOM 110 NE2 HIS A 9 -0.756 4.600 1.754 1.00 0.00 N ATOM 0 H HIS A 9 2.381 3.540 4.250 1.00 0.00 H new ATOM 0 HA HIS A 9 1.930 6.305 4.897 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.575 3.734 5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.112 5.344 5.835 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.778 5.926 2.514 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.062 2.882 1.789 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.881 4.936 0.799 1.00 0.00 H new ATOM 118 N ALA A 10 2.847 4.765 7.678 1.00 0.00 N ATOM 119 CA ALA A 10 3.659 5.065 8.889 1.00 0.00 C ATOM 120 C ALA A 10 5.017 5.827 8.655 1.00 0.00 C ATOM 121 O ALA A 10 5.235 6.887 9.248 1.00 0.00 O ATOM 122 CB ALA A 10 3.872 3.658 9.499 1.00 0.00 C ATOM 0 H ALA A 10 2.552 3.791 7.615 1.00 0.00 H new ATOM 0 HA ALA A 10 3.143 5.776 9.534 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.465 3.742 10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.905 3.214 9.735 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.396 3.026 8.782 1.00 0.00 H new ATOM 128 N LYS A 11 5.885 5.324 7.746 1.00 0.00 N ATOM 129 CA LYS A 11 7.155 6.035 7.357 1.00 0.00 C ATOM 130 C LYS A 11 6.994 7.542 6.934 1.00 0.00 C ATOM 131 O LYS A 11 7.690 8.436 7.435 1.00 0.00 O ATOM 132 CB LYS A 11 7.842 5.124 6.290 1.00 0.00 C ATOM 133 CG LYS A 11 9.194 5.613 5.698 1.00 0.00 C ATOM 134 CD LYS A 11 9.084 6.339 4.333 1.00 0.00 C ATOM 135 CE LYS A 11 8.927 5.407 3.112 1.00 0.00 C ATOM 136 NZ LYS A 11 8.841 6.249 1.887 1.00 0.00 N ATOM 0 H LYS A 11 5.743 4.436 7.264 1.00 0.00 H new ATOM 0 HA LYS A 11 7.793 6.158 8.232 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.005 4.144 6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.143 4.985 5.465 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.665 6.286 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.856 4.754 5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.231 7.017 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.974 6.953 4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.774 4.724 3.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.031 4.794 3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.735 5.638 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.020 6.883 1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.708 6.815 1.793 1.00 0.00 H new