USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 NoAdj-H: A 3 ASN H : A 3 ASN N : A 8 VAL N :(H bumps) USER MOD NoAdj-H: A 8 VAL H : A 8 VAL N : A 3 ASN N :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -162:sc= -10.1! (180deg=-11.5!) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= -1.68! (180deg=-1.92!) USER MOD Single : A 3 ASN : amide:sc= -0.0533 X(o=-0.053,f=-0.14) USER MOD Single : A 9 SER OG : rot 180:sc= -1.71! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.719 -1.922 1.344 1.00 0.00 N ATOM 2 CA ASP A 1 -3.402 -2.398 1.730 1.00 0.00 C ATOM 3 C ASP A 1 -2.500 -2.445 0.495 1.00 0.00 C ATOM 4 O ASP A 1 -2.408 -3.473 -0.173 1.00 0.00 O ATOM 5 CB ASP A 1 -3.476 -3.810 2.314 1.00 0.00 C ATOM 6 CG ASP A 1 -3.246 -3.898 3.824 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.662 -2.946 4.518 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.659 -4.916 4.250 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.233 -1.600 2.189 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.620 -1.131 0.676 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.248 -2.694 0.891 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.004 -1.717 2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.455 -4.230 2.086 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.736 -4.434 1.812 1.00 0.00 H new ATOM 12 N LYS A 2 -1.856 -1.317 0.229 1.00 0.00 N ATOM 13 CA LYS A 2 -0.964 -1.216 -0.913 1.00 0.00 C ATOM 14 C LYS A 2 -0.871 0.246 -1.355 1.00 0.00 C ATOM 15 O LYS A 2 0.209 0.833 -1.347 1.00 0.00 O ATOM 16 CB LYS A 2 -1.409 -2.167 -2.026 1.00 0.00 C ATOM 17 CG LYS A 2 -0.426 -3.330 -2.179 1.00 0.00 C ATOM 18 CD LYS A 2 -0.957 -4.372 -3.165 1.00 0.00 C ATOM 19 CE LYS A 2 -2.370 -4.817 -2.783 1.00 0.00 C ATOM 20 NZ LYS A 2 -3.107 -5.288 -3.978 1.00 0.00 N ATOM 0 H LYS A 2 -1.935 -0.466 0.785 1.00 0.00 H new ATOM 0 HA LYS A 2 0.043 -1.531 -0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.403 -2.554 -1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.483 -1.622 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.537 -2.954 -2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.255 -3.796 -1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.963 -3.955 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.292 -5.235 -3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.318 -5.615 -2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.906 -3.988 -2.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.118 -5.376 -3.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.985 -4.605 -4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.736 -6.214 -4.272 1.00 0.00 H new ATOM 30 N ASN A 3 -2.020 0.792 -1.729 1.00 0.00 N ATOM 31 CA ASN A 3 -2.082 2.173 -2.173 1.00 0.00 C ATOM 32 C ASN A 3 -2.085 3.097 -0.954 1.00 0.00 C ATOM 33 O ASN A 3 -1.066 3.706 -0.629 1.00 0.00 O ATOM 34 CB ASN A 3 -3.361 2.439 -2.970 1.00 0.00 C ATOM 35 CG ASN A 3 -3.504 3.927 -3.296 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.300 4.643 -2.711 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.693 4.350 -4.261 1.00 0.00 N ATOM 0 HA ASN A 3 -1.216 2.362 -2.807 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.345 1.861 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.226 2.103 -2.399 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.714 5.327 -4.553 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.050 3.697 -4.710 1.00 0.00 H new ATOM 43 N GLY A 4 -3.241 3.171 -0.310 1.00 0.00 N ATOM 44 CA GLY A 4 -3.389 4.010 0.867 1.00 0.00 C ATOM 45 C GLY A 4 -2.046 4.206 1.574 1.00 0.00 C ATOM 46 O GLY A 4 -1.832 5.220 2.236 1.00 0.00 O ATOM 0 H GLY A 4 -4.083 2.664 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.797 4.979 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.103 3.556 1.554 1.00 0.00 H new ATOM 50 N ASP A 5 -1.178 3.219 1.409 1.00 0.00 N ATOM 51 CA ASP A 5 0.139 3.270 2.023 1.00 0.00 C ATOM 52 C ASP A 5 1.206 3.286 0.928 1.00 0.00 C ATOM 53 O ASP A 5 2.194 4.013 1.030 1.00 0.00 O ATOM 54 CB ASP A 5 0.383 2.043 2.904 1.00 0.00 C ATOM 55 CG ASP A 5 1.583 2.153 3.847 1.00 0.00 C ATOM 56 OD1 ASP A 5 2.690 2.416 3.328 1.00 0.00 O ATOM 57 OD2 ASP A 5 1.366 1.970 5.064 1.00 0.00 O ATOM 0 H ASP A 5 -1.360 2.379 0.859 1.00 0.00 H new ATOM 0 HA ASP A 5 0.192 4.170 2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.512 1.857 3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.524 1.174 2.261 1.00 0.00 H new ATOM 61 N GLY A 6 0.974 2.477 -0.094 1.00 0.00 N ATOM 62 CA GLY A 6 1.904 2.390 -1.207 1.00 0.00 C ATOM 63 C GLY A 6 1.557 1.212 -2.120 1.00 0.00 C ATOM 64 O GLY A 6 2.314 0.245 -2.207 1.00 0.00 O ATOM 0 H GLY A 6 0.155 1.875 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.880 3.318 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.920 2.275 -0.829 1.00 0.00 H new ATOM 68 N GLU A 7 0.415 1.331 -2.778 1.00 0.00 N ATOM 69 CA GLU A 7 -0.042 0.288 -3.682 1.00 0.00 C ATOM 70 C GLU A 7 -1.568 0.189 -3.651 1.00 0.00 C ATOM 71 O GLU A 7 -2.226 0.358 -4.676 1.00 0.00 O ATOM 72 CB GLU A 7 0.603 -1.056 -3.337 1.00 0.00 C ATOM 73 CG GLU A 7 1.988 -1.180 -3.975 1.00 0.00 C ATOM 74 CD GLU A 7 1.928 -2.016 -5.256 1.00 0.00 C ATOM 75 OE1 GLU A 7 1.535 -3.197 -5.145 1.00 0.00 O ATOM 76 OE2 GLU A 7 2.277 -1.454 -6.316 1.00 0.00 O ATOM 0 H GLU A 7 -0.209 2.134 -2.704 1.00 0.00 H new ATOM 0 HA GLU A 7 0.264 0.551 -4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.687 -1.156 -2.255 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.035 -1.869 -3.684 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.378 -0.188 -4.202 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.678 -1.640 -3.268 1.00 0.00 H new ATOM 81 N VAL A 8 -2.088 -0.084 -2.463 1.00 0.00 N ATOM 82 CA VAL A 8 -3.524 -0.208 -2.285 1.00 0.00 C ATOM 83 C VAL A 8 -3.954 0.604 -1.061 1.00 0.00 C ATOM 84 O VAL A 8 -4.891 1.398 -1.136 1.00 0.00 O ATOM 85 CB VAL A 8 -3.914 -1.684 -2.191 1.00 0.00 C ATOM 86 CG1 VAL A 8 -5.292 -1.847 -1.544 1.00 0.00 C ATOM 87 CG2 VAL A 8 -3.874 -2.351 -3.567 1.00 0.00 C ATOM 0 HA VAL A 8 -4.052 0.199 -3.147 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.183 -2.183 -1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.545 -2.906 -1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.274 -1.426 -0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.039 -1.326 -2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.155 -3.400 -3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.572 -1.847 -4.236 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.866 -2.282 -3.976 1.00 0.00 H new ATOM 97 N SER A 9 -3.249 0.375 0.037 1.00 0.00 N ATOM 98 CA SER A 9 -3.545 1.075 1.276 1.00 0.00 C ATOM 99 C SER A 9 -2.678 0.524 2.409 1.00 0.00 C ATOM 100 O SER A 9 -3.104 0.496 3.564 1.00 0.00 O ATOM 101 CB SER A 9 -5.028 0.955 1.635 1.00 0.00 C ATOM 102 OG SER A 9 -5.530 2.145 2.236 1.00 0.00 O ATOM 0 H SER A 9 -2.474 -0.285 0.095 1.00 0.00 H new ATOM 0 HA SER A 9 -3.317 2.132 1.135 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.602 0.733 0.735 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.169 0.117 2.317 1.00 0.00 H new ATOM 0 HG SER A 9 -6.480 2.029 2.449 1.00 0.00 H new ATOM 107 N PHE A 10 -1.480 0.097 2.041 1.00 0.00 N ATOM 108 CA PHE A 10 -0.549 -0.451 3.012 1.00 0.00 C ATOM 109 C PHE A 10 0.594 -1.196 2.318 1.00 0.00 C ATOM 110 O PHE A 10 1.280 -2.006 2.939 1.00 0.00 O ATOM 111 CB PHE A 10 -1.335 -1.441 3.875 1.00 0.00 C ATOM 112 CG PHE A 10 -0.517 -2.646 4.343 1.00 0.00 C ATOM 113 CD1 PHE A 10 0.228 -2.562 5.477 1.00 0.00 C ATOM 114 CD2 PHE A 10 -0.535 -3.800 3.624 1.00 0.00 C ATOM 115 CE1 PHE A 10 0.988 -3.681 5.912 1.00 0.00 C ATOM 116 CE2 PHE A 10 0.225 -4.919 4.059 1.00 0.00 C ATOM 117 CZ PHE A 10 0.970 -4.836 5.193 1.00 0.00 C ATOM 0 H PHE A 10 -1.132 0.119 1.082 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.115 0.354 3.606 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.723 -0.917 4.749 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.196 -1.797 3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.242 -1.645 6.047 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.127 -3.866 2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.580 -3.615 6.813 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.211 -5.836 3.488 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.548 -5.687 5.523 1.00 0.00 H new ATOM 126 N GLU A 11 0.762 -0.893 1.038 1.00 0.00 N ATOM 127 CA GLU A 11 1.810 -1.523 0.253 1.00 0.00 C ATOM 128 C GLU A 11 1.761 -3.043 0.425 1.00 0.00 C ATOM 129 O GLU A 11 2.800 -3.702 0.452 1.00 0.00 O ATOM 130 CB GLU A 11 3.186 -0.973 0.632 1.00 0.00 C ATOM 131 CG GLU A 11 3.325 0.493 0.212 1.00 0.00 C ATOM 132 CD GLU A 11 4.574 1.124 0.830 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.869 0.775 1.993 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.205 1.940 0.125 1.00 0.00 O ATOM 0 H GLU A 11 0.191 -0.221 0.526 1.00 0.00 H new ATOM 0 HA GLU A 11 1.639 -1.290 -0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.334 -1.062 1.708 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.964 -1.568 0.153 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.379 0.560 -0.875 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.441 1.049 0.522 1.00 0.00 H new ATOM 139 N GLU A 12 0.544 -3.555 0.537 1.00 0.00 N ATOM 140 CA GLU A 12 0.347 -4.985 0.706 1.00 0.00 C ATOM 141 C GLU A 12 1.589 -5.750 0.246 1.00 0.00 C ATOM 142 O GLU A 12 2.106 -5.504 -0.844 1.00 0.00 O ATOM 143 CB GLU A 12 -0.899 -5.459 -0.046 1.00 0.00 C ATOM 144 CG GLU A 12 -0.582 -6.672 -0.922 1.00 0.00 C ATOM 145 CD GLU A 12 -0.233 -7.891 -0.065 1.00 0.00 C ATOM 146 OE1 GLU A 12 -1.020 -8.176 0.863 1.00 0.00 O ATOM 147 OE2 GLU A 12 0.813 -8.510 -0.358 1.00 0.00 O ATOM 0 H GLU A 12 -0.315 -3.006 0.514 1.00 0.00 H new ATOM 0 HA GLU A 12 0.191 -5.188 1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.683 -5.716 0.667 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.284 -4.649 -0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.439 -6.902 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.251 -6.439 -1.585 1.00 0.00 H new