USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 71 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 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 -5.291 0.782 1.975 1.00 99.99 N ATOM 38 CA ASN A 3 -4.607 2.046 1.855 1.00 99.99 C ATOM 39 C ASN A 3 -3.148 1.828 2.258 1.00 99.99 C ATOM 40 O ASN A 3 -2.307 2.426 1.576 1.00 99.99 O ATOM 41 CB ASN A 3 -5.344 3.200 2.631 1.00 99.99 C ATOM 42 CG ASN A 3 -4.724 4.598 2.430 1.00 99.99 C ATOM 43 OD1 ASN A 3 -4.052 5.122 3.328 1.00 99.99 O ATOM 44 ND2 ASN A 3 -4.972 5.205 1.231 1.00 99.99 N ATOM 0 HA ASN A 3 -4.621 2.397 0.823 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -6.386 3.228 2.312 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -5.343 2.965 3.695 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -4.596 6.134 1.043 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -5.533 4.729 0.524 1.00 99.99 H new ATOM 51 N PRO A 4 -2.755 0.978 3.276 1.00 99.99 N ATOM 52 CA PRO A 4 -1.353 0.511 3.490 1.00 99.99 C ATOM 53 C PRO A 4 -0.630 -0.328 2.396 1.00 99.99 C ATOM 54 O PRO A 4 0.570 -0.556 2.580 1.00 99.99 O ATOM 55 CB PRO A 4 -1.430 -0.289 4.814 1.00 99.99 C ATOM 56 CG PRO A 4 -2.545 0.388 5.610 1.00 99.99 C ATOM 57 CD PRO A 4 -3.546 0.776 4.518 1.00 99.99 C ATOM 0 HA PRO A 4 -0.724 1.401 3.479 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.656 -1.339 4.630 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.483 -0.256 5.352 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -2.987 -0.287 6.344 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.182 1.259 6.156 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.293 -0.006 4.380 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.083 1.685 4.789 1.00 99.99 H new ATOM 65 N PHE A 5 -1.271 -0.637 1.230 1.00 99.99 N ATOM 66 CA PHE A 5 -0.626 -1.146 0.027 1.00 99.99 C ATOM 67 C PHE A 5 0.164 -0.020 -0.611 1.00 99.99 C ATOM 68 O PHE A 5 1.331 -0.236 -0.950 1.00 99.99 O ATOM 69 CB PHE A 5 -1.598 -1.808 -1.017 1.00 99.99 C ATOM 70 CG PHE A 5 -2.321 -3.039 -0.491 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.690 -3.994 0.342 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.659 -3.271 -0.876 1.00 99.99 C ATOM 73 CE1 PHE A 5 -2.392 -5.105 0.817 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.352 -4.396 -0.418 1.00 99.99 C ATOM 75 CZ PHE A 5 -3.727 -5.302 0.440 1.00 99.99 C ATOM 0 H PHE A 5 -2.279 -0.528 1.120 1.00 99.99 H new ATOM 0 HA PHE A 5 0.028 -1.959 0.341 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -2.337 -1.070 -1.329 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.029 -2.084 -1.904 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.653 -3.862 0.614 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -4.154 -2.571 -1.533 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -1.906 -5.811 1.474 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.373 -4.564 -0.729 1.00 99.99 H new ATOM 0 HZ PHE A 5 -4.273 -6.156 0.814 1.00 99.99 H new ATOM 85 N LYS A 6 -0.455 1.191 -0.759 1.00 99.99 N ATOM 86 CA LYS A 6 0.116 2.422 -1.278 1.00 99.99 C ATOM 87 C LYS A 6 1.300 2.898 -0.423 1.00 99.99 C ATOM 88 O LYS A 6 2.226 3.493 -0.978 1.00 99.99 O ATOM 89 CB LYS A 6 -0.992 3.523 -1.457 1.00 99.99 C ATOM 90 CG LYS A 6 -0.663 4.817 -2.265 1.00 99.99 C ATOM 91 CD LYS A 6 -0.339 4.664 -3.776 1.00 99.99 C ATOM 92 CE LYS A 6 1.117 4.304 -4.141 1.00 99.99 C ATOM 93 NZ LYS A 6 1.311 4.290 -5.612 1.00 99.99 N ATOM 0 H LYS A 6 -1.432 1.314 -0.493 1.00 99.99 H new ATOM 0 HA LYS A 6 0.521 2.220 -2.270 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.850 3.049 -1.934 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -1.311 3.831 -0.461 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -1.511 5.495 -2.171 1.00 99.99 H new ATOM 0 HG3 LYS A 6 0.188 5.303 -1.787 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -0.993 3.895 -4.188 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -0.593 5.599 -4.275 1.00 99.99 H new ATOM 0 HE2 LYS A 6 1.798 5.025 -3.688 1.00 99.99 H new ATOM 0 HE3 LYS A 6 1.368 3.327 -3.729 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 2.298 4.045 -5.830 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 0.677 3.585 -6.039 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 1.094 5.230 -6.000 1.00 99.99 H new ATOM 107 N GLU A 7 1.275 2.659 0.926 1.00 99.99 N ATOM 108 CA GLU A 7 2.270 3.035 1.909 1.00 99.99 C ATOM 109 C GLU A 7 3.546 2.220 1.651 1.00 99.99 C ATOM 110 O GLU A 7 4.632 2.804 1.596 1.00 99.99 O ATOM 111 CB GLU A 7 1.710 2.851 3.365 1.00 99.99 C ATOM 112 CG GLU A 7 2.522 3.470 4.532 1.00 99.99 C ATOM 113 CD GLU A 7 1.806 3.231 5.862 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.809 2.058 6.329 1.00 99.99 O ATOM 115 OE2 GLU A 7 1.258 4.216 6.426 1.00 99.99 O ATOM 0 H GLU A 7 0.494 2.163 1.355 1.00 99.99 H new ATOM 0 HA GLU A 7 2.518 4.092 1.816 1.00 99.99 H new ATOM 0 HB2 GLU A 7 0.706 3.273 3.394 1.00 99.99 H new ATOM 0 HB3 GLU A 7 1.612 1.782 3.554 1.00 99.99 H new ATOM 0 HG2 GLU A 7 3.519 3.030 4.564 1.00 99.99 H new ATOM 0 HG3 GLU A 7 2.650 4.540 4.367 1.00 99.99 H new ATOM 122 N LEU A 8 3.401 0.869 1.516 1.00 99.99 N ATOM 123 CA LEU A 8 4.441 -0.141 1.403 1.00 99.99 C ATOM 124 C LEU A 8 5.137 0.029 0.064 1.00 99.99 C ATOM 125 O LEU A 8 6.366 0.121 0.029 1.00 99.99 O ATOM 126 CB LEU A 8 3.889 -1.602 1.617 1.00 99.99 C ATOM 127 CG LEU A 8 4.016 -2.217 3.057 1.00 99.99 C ATOM 128 CD1 LEU A 8 5.472 -2.640 3.392 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.397 -1.372 4.209 1.00 99.99 C ATOM 0 H LEU A 8 2.472 0.448 1.483 1.00 99.99 H new ATOM 0 HA LEU A 8 5.168 0.003 2.203 1.00 99.99 H new ATOM 0 HB2 LEU A 8 2.835 -1.608 1.339 1.00 99.99 H new ATOM 0 HB3 LEU A 8 4.406 -2.263 0.921 1.00 99.99 H new ATOM 0 HG LEU A 8 3.395 -3.111 3.004 1.00 99.99 H new ATOM 0 HD11 LEU A 8 5.507 -3.059 4.398 1.00 99.99 H new ATOM 0 HD12 LEU A 8 5.807 -3.389 2.675 1.00 99.99 H new ATOM 0 HD13 LEU A 8 6.125 -1.769 3.339 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.541 -1.889 5.158 1.00 99.99 H new ATOM 0 HD22 LEU A 8 3.885 -0.398 4.249 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.331 -1.236 4.028 1.00 99.99 H new ATOM 141 N LYS A 9 4.346 0.060 -1.044 1.00 99.99 N ATOM 142 CA LYS A 9 4.775 0.132 -2.439 1.00 99.99 C ATOM 143 C LYS A 9 5.457 1.469 -2.706 1.00 99.99 C ATOM 144 O LYS A 9 6.497 1.483 -3.372 1.00 99.99 O ATOM 145 CB LYS A 9 3.605 -0.109 -3.462 1.00 99.99 C ATOM 146 CG LYS A 9 2.995 -1.535 -3.429 1.00 99.99 C ATOM 147 CD LYS A 9 1.710 -1.698 -4.271 1.00 99.99 C ATOM 148 CE LYS A 9 1.050 -3.080 -4.182 1.00 99.99 C ATOM 149 NZ LYS A 9 -0.210 -3.106 -4.957 1.00 99.99 N ATOM 0 H LYS A 9 3.330 0.033 -0.964 1.00 99.99 H new ATOM 0 HA LYS A 9 5.485 -0.680 -2.594 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.814 0.614 -3.264 1.00 99.99 H new ATOM 0 HB3 LYS A 9 3.974 0.090 -4.468 1.00 99.99 H new ATOM 0 HG2 LYS A 9 3.741 -2.245 -3.786 1.00 99.99 H new ATOM 0 HG3 LYS A 9 2.773 -1.799 -2.395 1.00 99.99 H new ATOM 0 HD2 LYS A 9 0.988 -0.946 -3.954 1.00 99.99 H new ATOM 0 HD3 LYS A 9 1.948 -1.492 -5.314 1.00 99.99 H new ATOM 0 HE2 LYS A 9 1.733 -3.840 -4.562 1.00 99.99 H new ATOM 0 HE3 LYS A 9 0.847 -3.326 -3.140 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 -0.642 -4.049 -4.885 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 -0.866 -2.394 -4.577 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 -0.008 -2.893 -5.955 1.00 99.99 H new ATOM 163 N GLY A 10 4.869 2.590 -2.187 1.00 99.99 N ATOM 164 CA GLY A 10 5.317 3.956 -2.337 1.00 99.99 C ATOM 165 C GLY A 10 6.659 4.178 -1.687 1.00 99.99 C ATOM 166 O GLY A 10 7.492 4.871 -2.279 1.00 99.99 O ATOM 0 H GLY A 10 4.021 2.529 -1.624 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.381 4.204 -3.397 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.583 4.630 -1.896 1.00 99.99 H new ATOM 170 N GLY A 11 6.871 3.605 -0.462 1.00 99.99 N ATOM 171 CA GLY A 11 8.019 3.804 0.396 1.00 99.99 C ATOM 172 C GLY A 11 9.193 3.103 -0.206 1.00 99.99 C ATOM 173 O GLY A 11 10.196 3.739 -0.541 1.00 99.99 O ATOM 0 H GLY A 11 6.193 2.963 -0.051 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.229 4.868 0.505 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.817 3.415 1.394 1.00 99.99 H new