USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 43 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 1 ASP N :NH3+ -124:sc= 0.155 (180deg=-0.626) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.16) USER MOD Single : A 9 SER OG : rot 180:sc= -0.755 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.790 2.710 5.996 1.00 0.00 N ATOM 2 CA ASP A 1 -3.881 2.714 5.038 1.00 0.00 C ATOM 3 C ASP A 1 -3.533 1.789 3.870 1.00 0.00 C ATOM 4 O ASP A 1 -2.543 1.060 3.924 1.00 0.00 O ATOM 5 CB ASP A 1 -4.115 4.117 4.475 1.00 0.00 C ATOM 6 CG ASP A 1 -3.089 4.577 3.437 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.984 3.887 2.400 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.435 5.608 3.704 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.151 2.437 6.932 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.065 2.029 5.693 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.372 3.661 6.050 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.781 2.376 5.552 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.106 4.150 4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.117 4.828 5.301 1.00 0.00 H new ATOM 12 N LYS A 2 -4.366 1.847 2.841 1.00 0.00 N ATOM 13 CA LYS A 2 -4.157 1.023 1.663 1.00 0.00 C ATOM 14 C LYS A 2 -4.206 1.906 0.413 1.00 0.00 C ATOM 15 O LYS A 2 -5.114 2.721 0.260 1.00 0.00 O ATOM 16 CB LYS A 2 -5.155 -0.136 1.636 1.00 0.00 C ATOM 17 CG LYS A 2 -5.197 -0.792 0.254 1.00 0.00 C ATOM 18 CD LYS A 2 -5.201 -2.318 0.371 1.00 0.00 C ATOM 19 CE LYS A 2 -6.065 -2.775 1.547 1.00 0.00 C ATOM 20 NZ LYS A 2 -6.782 -4.025 1.208 1.00 0.00 N ATOM 0 H LYS A 2 -5.186 2.452 2.799 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.169 0.562 1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.878 -0.877 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.148 0.228 1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.087 -0.462 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.335 -0.471 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.577 -2.756 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.181 -2.679 0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.439 -2.934 2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.782 -1.995 1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.364 -4.322 2.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.394 -3.862 0.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.093 -4.771 0.985 1.00 0.00 H new ATOM 30 N ASN A 3 -3.218 1.714 -0.447 1.00 0.00 N ATOM 31 CA ASN A 3 -3.136 2.482 -1.677 1.00 0.00 C ATOM 32 C ASN A 3 -2.479 1.629 -2.764 1.00 0.00 C ATOM 33 O ASN A 3 -3.094 1.343 -3.791 1.00 0.00 O ATOM 34 CB ASN A 3 -2.287 3.740 -1.487 1.00 0.00 C ATOM 35 CG ASN A 3 -3.120 5.004 -1.710 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.299 5.065 -1.399 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.445 6.006 -2.264 1.00 0.00 N ATOM 0 H ASN A 3 -2.466 1.037 -0.316 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.148 2.770 -1.961 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.866 3.750 -0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.448 3.725 -2.183 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.912 6.893 -2.453 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.460 5.888 -2.500 1.00 0.00 H new ATOM 43 N GLY A 4 -1.238 1.246 -2.502 1.00 0.00 N ATOM 44 CA GLY A 4 -0.491 0.431 -3.445 1.00 0.00 C ATOM 45 C GLY A 4 0.993 0.802 -3.435 1.00 0.00 C ATOM 46 O GLY A 4 1.852 -0.051 -3.656 1.00 0.00 O ATOM 0 H GLY A 4 -0.731 1.485 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.608 -0.623 -3.192 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.896 0.565 -4.448 1.00 0.00 H new ATOM 50 N ASP A 5 1.250 2.075 -3.175 1.00 0.00 N ATOM 51 CA ASP A 5 2.615 2.570 -3.133 1.00 0.00 C ATOM 52 C ASP A 5 2.815 3.397 -1.861 1.00 0.00 C ATOM 53 O ASP A 5 3.827 3.255 -1.176 1.00 0.00 O ATOM 54 CB ASP A 5 2.913 3.471 -4.334 1.00 0.00 C ATOM 55 CG ASP A 5 2.159 4.802 -4.345 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.983 4.785 -4.769 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.776 5.807 -3.931 1.00 0.00 O ATOM 0 H ASP A 5 0.535 2.779 -2.991 1.00 0.00 H new ATOM 0 HA ASP A 5 3.285 1.710 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.983 3.676 -4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.672 2.926 -5.247 1.00 0.00 H new ATOM 61 N GLY A 6 1.834 4.243 -1.584 1.00 0.00 N ATOM 62 CA GLY A 6 1.889 5.093 -0.406 1.00 0.00 C ATOM 63 C GLY A 6 2.393 4.312 0.809 1.00 0.00 C ATOM 64 O GLY A 6 3.537 4.480 1.229 1.00 0.00 O ATOM 0 H GLY A 6 0.996 4.358 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.546 5.942 -0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.898 5.497 -0.198 1.00 0.00 H new ATOM 68 N GLU A 7 1.513 3.476 1.343 1.00 0.00 N ATOM 69 CA GLU A 7 1.855 2.670 2.502 1.00 0.00 C ATOM 70 C GLU A 7 2.777 1.518 2.095 1.00 0.00 C ATOM 71 O GLU A 7 2.313 0.489 1.607 1.00 0.00 O ATOM 72 CB GLU A 7 0.596 2.145 3.195 1.00 0.00 C ATOM 73 CG GLU A 7 -0.573 3.116 3.017 1.00 0.00 C ATOM 74 CD GLU A 7 -0.113 4.565 3.185 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.439 4.864 4.267 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.322 5.343 2.228 1.00 0.00 O ATOM 0 H GLU A 7 0.564 3.340 0.994 1.00 0.00 H new ATOM 0 HA GLU A 7 2.387 3.301 3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.330 1.171 2.785 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.795 2.000 4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.014 2.983 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.351 2.891 3.746 1.00 0.00 H new ATOM 81 N VAL A 8 4.068 1.732 2.310 1.00 0.00 N ATOM 82 CA VAL A 8 5.059 0.725 1.971 1.00 0.00 C ATOM 83 C VAL A 8 4.552 -0.107 0.792 1.00 0.00 C ATOM 84 O VAL A 8 4.718 -1.326 0.772 1.00 0.00 O ATOM 85 CB VAL A 8 5.387 -0.121 3.203 1.00 0.00 C ATOM 86 CG1 VAL A 8 4.173 -0.942 3.644 1.00 0.00 C ATOM 87 CG2 VAL A 8 6.594 -1.025 2.942 1.00 0.00 C ATOM 0 H VAL A 8 4.449 2.587 2.714 1.00 0.00 H new ATOM 0 HA VAL A 8 5.991 1.196 1.659 1.00 0.00 H new ATOM 0 HB VAL A 8 5.646 0.558 4.016 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.433 -1.534 4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.350 -0.271 3.890 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.870 -1.606 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.806 -1.615 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.375 -1.692 2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.462 -0.412 2.698 1.00 0.00 H new ATOM 97 N SER A 9 3.944 0.584 -0.161 1.00 0.00 N ATOM 98 CA SER A 9 3.411 -0.077 -1.340 1.00 0.00 C ATOM 99 C SER A 9 2.855 -1.452 -0.964 1.00 0.00 C ATOM 100 O SER A 9 2.458 -1.674 0.179 1.00 0.00 O ATOM 101 CB SER A 9 4.483 -0.216 -2.425 1.00 0.00 C ATOM 102 OG SER A 9 5.284 0.957 -2.535 1.00 0.00 O ATOM 0 H SER A 9 3.809 1.595 -0.141 1.00 0.00 H new ATOM 0 HA SER A 9 2.604 0.536 -1.740 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.120 -1.071 -2.198 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.005 -0.420 -3.383 1.00 0.00 H new ATOM 0 HG SER A 9 5.957 0.829 -3.236 1.00 0.00 H new