USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 55 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+ -155:sc= -4.76! (180deg=-5.73!) USER MOD Single : A 2 LYS NZ :NH3+ -139:sc= -0.45 (180deg=-1.84!) USER MOD Single : A 3 ASN : amide:sc= -3.18! C(o=-3.2!,f=-6.4!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0147 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.144 -1.082 3.950 1.00 0.00 N ATOM 2 CA ASP A 1 0.782 0.231 3.446 1.00 0.00 C ATOM 3 C ASP A 1 1.993 0.859 2.752 1.00 0.00 C ATOM 4 O ASP A 1 2.716 1.650 3.356 1.00 0.00 O ATOM 5 CB ASP A 1 0.354 1.160 4.584 1.00 0.00 C ATOM 6 CG ASP A 1 -0.804 2.102 4.250 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.879 2.513 3.071 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.588 2.390 5.180 1.00 0.00 O ATOM 0 H1 ASP A 1 0.290 -1.671 4.030 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.815 -1.532 3.295 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.586 -0.985 4.886 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.048 0.107 2.751 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.071 0.551 5.443 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.213 1.758 4.887 1.00 0.00 H new ATOM 12 N LYS A 2 2.176 0.483 1.496 1.00 0.00 N ATOM 13 CA LYS A 2 3.287 0.999 0.714 1.00 0.00 C ATOM 14 C LYS A 2 2.876 2.319 0.061 1.00 0.00 C ATOM 15 O LYS A 2 3.048 2.500 -1.143 1.00 0.00 O ATOM 16 CB LYS A 2 3.776 -0.054 -0.282 1.00 0.00 C ATOM 17 CG LYS A 2 5.217 -0.470 0.023 1.00 0.00 C ATOM 18 CD LYS A 2 5.383 -0.832 1.500 1.00 0.00 C ATOM 19 CE LYS A 2 6.449 -1.914 1.683 1.00 0.00 C ATOM 20 NZ LYS A 2 6.173 -3.069 0.799 1.00 0.00 N ATOM 0 H LYS A 2 1.574 -0.173 0.999 1.00 0.00 H new ATOM 0 HA LYS A 2 4.139 1.214 1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.125 -0.928 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.715 0.343 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.492 -1.323 -0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.896 0.343 -0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.661 0.057 2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.432 -1.182 1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.434 -1.504 1.459 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.469 -2.241 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.356 -3.953 1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.178 -3.045 0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.790 -3.022 -0.037 1.00 0.00 H new ATOM 30 N ASN A 3 2.339 3.208 0.884 1.00 0.00 N ATOM 31 CA ASN A 3 1.901 4.507 0.402 1.00 0.00 C ATOM 32 C ASN A 3 1.180 5.249 1.529 1.00 0.00 C ATOM 33 O ASN A 3 1.319 6.464 1.665 1.00 0.00 O ATOM 34 CB ASN A 3 0.925 4.360 -0.768 1.00 0.00 C ATOM 35 CG ASN A 3 1.655 4.470 -2.108 1.00 0.00 C ATOM 36 OD1 ASN A 3 2.856 4.671 -2.175 1.00 0.00 O ATOM 37 ND2 ASN A 3 0.864 4.330 -3.167 1.00 0.00 N ATOM 0 H ASN A 3 2.197 3.054 1.882 1.00 0.00 H new ATOM 0 HA ASN A 3 2.781 5.058 0.071 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.418 3.397 -0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.156 5.130 -0.704 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.255 4.389 -4.107 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.134 4.163 -3.040 1.00 0.00 H new ATOM 43 N GLY A 4 0.426 4.486 2.308 1.00 0.00 N ATOM 44 CA GLY A 4 -0.317 5.056 3.419 1.00 0.00 C ATOM 45 C GLY A 4 -1.797 5.213 3.066 1.00 0.00 C ATOM 46 O GLY A 4 -2.535 5.911 3.760 1.00 0.00 O ATOM 0 H GLY A 4 0.314 3.479 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.215 4.417 4.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.103 6.027 3.682 1.00 0.00 H new ATOM 50 N ASP A 5 -2.189 4.551 1.986 1.00 0.00 N ATOM 51 CA ASP A 5 -3.567 4.608 1.533 1.00 0.00 C ATOM 52 C ASP A 5 -3.620 4.298 0.035 1.00 0.00 C ATOM 53 O ASP A 5 -2.598 3.986 -0.574 1.00 0.00 O ATOM 54 CB ASP A 5 -4.162 6.000 1.749 1.00 0.00 C ATOM 55 CG ASP A 5 -5.098 6.125 2.954 1.00 0.00 C ATOM 56 OD1 ASP A 5 -5.386 5.069 3.558 1.00 0.00 O ATOM 57 OD2 ASP A 5 -5.502 7.271 3.242 1.00 0.00 O ATOM 0 H ASP A 5 -1.575 3.973 1.412 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.140 3.879 2.106 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.346 6.713 1.867 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.710 6.288 0.852 1.00 0.00 H new ATOM 61 N GLY A 6 -4.822 4.394 -0.515 1.00 0.00 N ATOM 62 CA GLY A 6 -5.021 4.129 -1.929 1.00 0.00 C ATOM 63 C GLY A 6 -4.226 2.901 -2.374 1.00 0.00 C ATOM 64 O GLY A 6 -3.046 3.006 -2.704 1.00 0.00 O ATOM 0 H GLY A 6 -5.668 4.652 -0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.081 3.972 -2.127 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.713 4.997 -2.512 1.00 0.00 H new ATOM 68 N GLU A 7 -4.904 1.762 -2.367 1.00 0.00 N ATOM 69 CA GLU A 7 -4.275 0.514 -2.765 1.00 0.00 C ATOM 70 C GLU A 7 -2.960 0.316 -2.009 1.00 0.00 C ATOM 71 O GLU A 7 -2.507 1.214 -1.300 1.00 0.00 O ATOM 72 CB GLU A 7 -4.050 0.472 -4.277 1.00 0.00 C ATOM 73 CG GLU A 7 -2.556 0.455 -4.609 1.00 0.00 C ATOM 74 CD GLU A 7 -2.317 0.796 -6.081 1.00 0.00 C ATOM 75 OE1 GLU A 7 -3.176 1.509 -6.644 1.00 0.00 O ATOM 76 OE2 GLU A 7 -1.281 0.337 -6.609 1.00 0.00 O ATOM 0 H GLU A 7 -5.883 1.678 -2.092 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.945 -0.306 -2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.529 -0.413 -4.695 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.520 1.339 -4.742 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.031 1.171 -3.976 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.142 -0.529 -4.388 1.00 0.00 H new ATOM 81 N VAL A 8 -2.384 -0.863 -2.185 1.00 0.00 N ATOM 82 CA VAL A 8 -1.130 -1.189 -1.528 1.00 0.00 C ATOM 83 C VAL A 8 -1.099 -0.536 -0.144 1.00 0.00 C ATOM 84 O VAL A 8 -0.049 -0.084 0.309 1.00 0.00 O ATOM 85 CB VAL A 8 0.048 -0.773 -2.412 1.00 0.00 C ATOM 86 CG1 VAL A 8 0.469 0.668 -2.121 1.00 0.00 C ATOM 87 CG2 VAL A 8 1.227 -1.733 -2.242 1.00 0.00 C ATOM 0 H VAL A 8 -2.763 -1.605 -2.774 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.045 -2.266 -1.381 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.278 -0.824 -3.451 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.308 0.939 -2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.368 1.338 -2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.768 0.756 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.051 -1.415 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.552 -1.729 -1.202 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.919 -2.740 -2.522 1.00 0.00 H new ATOM 97 N SER A 9 -2.262 -0.507 0.487 1.00 0.00 N ATOM 98 CA SER A 9 -2.382 0.083 1.810 1.00 0.00 C ATOM 99 C SER A 9 -2.153 -0.985 2.882 1.00 0.00 C ATOM 100 O SER A 9 -1.952 -0.661 4.051 1.00 0.00 O ATOM 101 CB SER A 9 -3.752 0.738 1.999 1.00 0.00 C ATOM 102 OG SER A 9 -4.490 0.791 0.782 1.00 0.00 O ATOM 0 H SER A 9 -3.131 -0.883 0.107 1.00 0.00 H new ATOM 0 HA SER A 9 -1.622 0.858 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.321 0.181 2.744 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.621 1.748 2.388 1.00 0.00 H new ATOM 0 HG SER A 9 -5.359 1.214 0.944 1.00 0.00 H new ATOM 107 N PHE A 10 -2.189 -2.235 2.444 1.00 0.00 N ATOM 108 CA PHE A 10 -1.987 -3.351 3.352 1.00 0.00 C ATOM 109 C PHE A 10 -0.597 -3.964 3.168 1.00 0.00 C ATOM 110 O PHE A 10 -0.274 -4.977 3.785 1.00 0.00 O ATOM 111 CB PHE A 10 -3.043 -4.403 3.009 1.00 0.00 C ATOM 112 CG PHE A 10 -3.462 -4.407 1.537 1.00 0.00 C ATOM 113 CD1 PHE A 10 -2.600 -4.858 0.587 1.00 0.00 C ATOM 114 CD2 PHE A 10 -4.696 -3.961 1.180 1.00 0.00 C ATOM 115 CE1 PHE A 10 -2.988 -4.863 -0.780 1.00 0.00 C ATOM 116 CE2 PHE A 10 -5.084 -3.967 -0.186 1.00 0.00 C ATOM 117 CZ PHE A 10 -4.222 -4.417 -1.137 1.00 0.00 C ATOM 0 H PHE A 10 -2.355 -2.499 1.473 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.071 -3.010 4.384 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.657 -5.389 3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.925 -4.233 3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.620 -5.212 0.871 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.380 -3.603 1.935 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.303 -5.221 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.064 -3.614 -0.470 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.518 -4.420 -2.176 1.00 0.00 H new ATOM 126 N GLU A 11 0.189 -3.321 2.317 1.00 0.00 N ATOM 127 CA GLU A 11 1.538 -3.790 2.043 1.00 0.00 C ATOM 128 C GLU A 11 2.412 -3.645 3.290 1.00 0.00 C ATOM 129 O GLU A 11 1.906 -3.395 4.382 1.00 0.00 O ATOM 130 CB GLU A 11 2.148 -3.042 0.856 1.00 0.00 C ATOM 131 CG GLU A 11 1.990 -3.845 -0.437 1.00 0.00 C ATOM 132 CD GLU A 11 2.452 -5.291 -0.244 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.306 -5.500 0.645 1.00 0.00 O ATOM 134 OE2 GLU A 11 1.942 -6.154 -0.990 1.00 0.00 O ATOM 0 H GLU A 11 -0.082 -2.480 1.808 1.00 0.00 H new ATOM 0 HA GLU A 11 1.489 -4.846 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.665 -2.071 0.747 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.205 -2.853 1.044 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.947 -3.832 -0.752 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.570 -3.377 -1.233 1.00 0.00 H new