USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 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+ 134:sc= -4.05! (180deg=-5.42!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0017 X(o=-0.0017,f=-0.0017) USER MOD Single : A 9 SER OG : rot -60:sc= -2.1! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.544 -0.970 4.503 1.00 0.00 N ATOM 2 CA ASP A 1 0.504 -0.358 3.186 1.00 0.00 C ATOM 3 C ASP A 1 1.615 0.689 3.081 1.00 0.00 C ATOM 4 O ASP A 1 1.933 1.362 4.060 1.00 0.00 O ATOM 5 CB ASP A 1 -0.834 0.346 2.946 1.00 0.00 C ATOM 6 CG ASP A 1 -1.560 0.804 4.212 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.754 -0.058 5.097 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.905 2.003 4.266 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.419 -1.016 4.894 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.934 -1.931 4.427 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.146 -0.401 5.132 1.00 0.00 H new ATOM 0 HA ASP A 1 0.635 -1.146 2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.662 1.214 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.488 -0.329 2.394 1.00 0.00 H new ATOM 12 N LYS A 2 2.174 0.793 1.884 1.00 0.00 N ATOM 13 CA LYS A 2 3.243 1.747 1.638 1.00 0.00 C ATOM 14 C LYS A 2 2.643 3.141 1.449 1.00 0.00 C ATOM 15 O LYS A 2 2.857 3.778 0.418 1.00 0.00 O ATOM 16 CB LYS A 2 4.113 1.287 0.467 1.00 0.00 C ATOM 17 CG LYS A 2 5.542 1.818 0.603 1.00 0.00 C ATOM 18 CD LYS A 2 5.683 3.187 -0.065 1.00 0.00 C ATOM 19 CE LYS A 2 5.249 3.129 -1.531 1.00 0.00 C ATOM 20 NZ LYS A 2 6.111 4.002 -2.361 1.00 0.00 N ATOM 0 H LYS A 2 1.907 0.233 1.074 1.00 0.00 H new ATOM 0 HA LYS A 2 3.911 1.801 2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.128 0.198 0.427 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.680 1.635 -0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.807 1.895 1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.240 1.114 0.150 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.078 3.920 0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.718 3.522 -0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.305 2.102 -1.893 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.209 3.443 -1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.803 3.951 -3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.037 4.983 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.099 3.685 -2.288 1.00 0.00 H new ATOM 30 N ASN A 3 1.903 3.574 2.458 1.00 0.00 N ATOM 31 CA ASN A 3 1.270 4.881 2.415 1.00 0.00 C ATOM 32 C ASN A 3 0.740 5.141 1.004 1.00 0.00 C ATOM 33 O ASN A 3 0.742 6.278 0.535 1.00 0.00 O ATOM 34 CB ASN A 3 2.269 5.989 2.756 1.00 0.00 C ATOM 35 CG ASN A 3 3.367 5.469 3.685 1.00 0.00 C ATOM 36 OD1 ASN A 3 4.469 5.149 3.269 1.00 0.00 O ATOM 37 ND2 ASN A 3 3.007 5.402 4.964 1.00 0.00 N ATOM 0 H ASN A 3 1.727 3.043 3.311 1.00 0.00 H new ATOM 0 HA ASN A 3 0.461 4.887 3.146 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.716 6.376 1.840 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.748 6.820 3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 3 3.670 5.067 5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 3 2.068 5.686 5.245 1.00 0.00 H new ATOM 43 N GLY A 4 0.299 4.067 0.365 1.00 0.00 N ATOM 44 CA GLY A 4 -0.232 4.164 -0.984 1.00 0.00 C ATOM 45 C GLY A 4 -1.615 4.819 -0.982 1.00 0.00 C ATOM 46 O GLY A 4 -2.423 4.573 -1.877 1.00 0.00 O ATOM 0 H GLY A 4 0.299 3.125 0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.449 4.745 -1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.297 3.170 -1.426 1.00 0.00 H new ATOM 50 N ASP A 5 -1.844 5.640 0.031 1.00 0.00 N ATOM 51 CA ASP A 5 -3.116 6.332 0.160 1.00 0.00 C ATOM 52 C ASP A 5 -4.100 5.444 0.924 1.00 0.00 C ATOM 53 O ASP A 5 -5.307 5.679 0.893 1.00 0.00 O ATOM 54 CB ASP A 5 -3.720 6.636 -1.213 1.00 0.00 C ATOM 55 CG ASP A 5 -2.718 7.099 -2.271 1.00 0.00 C ATOM 56 OD1 ASP A 5 -1.981 8.064 -1.972 1.00 0.00 O ATOM 57 OD2 ASP A 5 -2.712 6.479 -3.357 1.00 0.00 O ATOM 0 H ASP A 5 -1.171 5.842 0.770 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.938 7.267 0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.224 5.741 -1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.483 7.405 -1.095 1.00 0.00 H new ATOM 61 N GLY A 6 -3.548 4.442 1.592 1.00 0.00 N ATOM 62 CA GLY A 6 -4.361 3.517 2.362 1.00 0.00 C ATOM 63 C GLY A 6 -4.321 2.113 1.755 1.00 0.00 C ATOM 64 O GLY A 6 -3.946 1.153 2.426 1.00 0.00 O ATOM 0 H GLY A 6 -2.546 4.251 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.003 3.482 3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.391 3.873 2.395 1.00 0.00 H new ATOM 68 N GLU A 7 -4.712 2.038 0.491 1.00 0.00 N ATOM 69 CA GLU A 7 -4.724 0.768 -0.215 1.00 0.00 C ATOM 70 C GLU A 7 -3.508 -0.071 0.181 1.00 0.00 C ATOM 71 O GLU A 7 -2.512 0.463 0.668 1.00 0.00 O ATOM 72 CB GLU A 7 -4.773 0.983 -1.729 1.00 0.00 C ATOM 73 CG GLU A 7 -3.536 1.742 -2.215 1.00 0.00 C ATOM 74 CD GLU A 7 -3.689 2.158 -3.679 1.00 0.00 C ATOM 75 OE1 GLU A 7 -4.623 2.943 -3.952 1.00 0.00 O ATOM 76 OE2 GLU A 7 -2.869 1.682 -4.493 1.00 0.00 O ATOM 0 H GLU A 7 -5.023 2.836 -0.062 1.00 0.00 H new ATOM 0 HA GLU A 7 -5.624 0.224 0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.835 0.020 -2.235 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.672 1.540 -1.992 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.381 2.626 -1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.652 1.114 -2.102 1.00 0.00 H new ATOM 81 N VAL A 8 -3.628 -1.372 -0.041 1.00 0.00 N ATOM 82 CA VAL A 8 -2.551 -2.290 0.286 1.00 0.00 C ATOM 83 C VAL A 8 -1.342 -1.990 -0.603 1.00 0.00 C ATOM 84 O VAL A 8 -0.943 -2.822 -1.415 1.00 0.00 O ATOM 85 CB VAL A 8 -3.039 -3.735 0.164 1.00 0.00 C ATOM 86 CG1 VAL A 8 -3.334 -4.092 -1.295 1.00 0.00 C ATOM 87 CG2 VAL A 8 -2.029 -4.709 0.774 1.00 0.00 C ATOM 0 H VAL A 8 -4.455 -1.812 -0.444 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.235 -2.154 1.320 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.969 -3.823 0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.679 -5.124 -1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.107 -3.428 -1.683 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.427 -3.978 -1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.401 -5.729 0.674 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.076 -4.618 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.890 -4.476 1.830 1.00 0.00 H new ATOM 97 N SER A 9 -0.794 -0.798 -0.419 1.00 0.00 N ATOM 98 CA SER A 9 0.360 -0.377 -1.195 1.00 0.00 C ATOM 99 C SER A 9 1.548 -1.299 -0.906 1.00 0.00 C ATOM 100 O SER A 9 2.482 -0.912 -0.204 1.00 0.00 O ATOM 101 CB SER A 9 0.729 1.076 -0.890 1.00 0.00 C ATOM 102 OG SER A 9 -0.130 1.650 0.090 1.00 0.00 O ATOM 0 H SER A 9 -1.128 -0.110 0.256 1.00 0.00 H new ATOM 0 HA SER A 9 0.105 -0.443 -2.253 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.760 1.122 -0.540 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.677 1.663 -1.807 1.00 0.00 H new ATOM 0 HG SER A 9 -1.054 1.632 -0.235 1.00 0.00 H new ATOM 107 N PHE A 10 1.474 -2.499 -1.462 1.00 0.00 N ATOM 108 CA PHE A 10 2.531 -3.477 -1.273 1.00 0.00 C ATOM 109 C PHE A 10 2.773 -3.743 0.214 1.00 0.00 C ATOM 110 O PHE A 10 3.795 -4.317 0.588 1.00 0.00 O ATOM 111 CB PHE A 10 3.802 -2.887 -1.887 1.00 0.00 C ATOM 112 CG PHE A 10 3.897 -3.059 -3.404 1.00 0.00 C ATOM 113 CD1 PHE A 10 3.011 -2.425 -4.218 1.00 0.00 C ATOM 114 CD2 PHE A 10 4.869 -3.846 -3.939 1.00 0.00 C ATOM 115 CE1 PHE A 10 3.100 -2.584 -5.626 1.00 0.00 C ATOM 116 CE2 PHE A 10 4.958 -4.006 -5.347 1.00 0.00 C ATOM 117 CZ PHE A 10 4.071 -3.371 -6.161 1.00 0.00 C ATOM 0 H PHE A 10 0.698 -2.816 -2.043 1.00 0.00 H new ATOM 0 HA PHE A 10 2.253 -4.420 -1.743 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.849 -1.825 -1.648 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.669 -3.357 -1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.239 -1.800 -3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.573 -4.349 -3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.396 -2.080 -6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.729 -4.631 -5.772 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.139 -3.492 -7.232 1.00 0.00 H new ATOM 126 N GLU A 11 1.817 -3.310 1.023 1.00 0.00 N ATOM 127 CA GLU A 11 1.913 -3.495 2.462 1.00 0.00 C ATOM 128 C GLU A 11 0.520 -3.467 3.094 1.00 0.00 C ATOM 129 O GLU A 11 -0.485 -3.400 2.389 1.00 0.00 O ATOM 130 CB GLU A 11 2.822 -2.436 3.090 1.00 0.00 C ATOM 131 CG GLU A 11 4.295 -2.740 2.804 1.00 0.00 C ATOM 132 CD GLU A 11 4.647 -4.172 3.209 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.980 -4.681 4.136 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.577 -4.726 2.584 1.00 0.00 O ATOM 0 H GLU A 11 0.972 -2.832 0.710 1.00 0.00 H new ATOM 0 HA GLU A 11 2.359 -4.471 2.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.567 -1.452 2.696 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.656 -2.401 4.167 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.500 -2.597 1.743 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.927 -2.038 3.348 1.00 0.00 H new