USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 68 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 SER N :NH3+ 137:sc= 0.354 (180deg=0.045) USER MOD Single : A 1 SER OG : rot 180:sc= 0.156 USER MOD Single : A 2 ASN :FLIP amide:sc= -1.09 F(o=-2.1,f=-1.1) USER MOD Single : A 3 ASN :FLIP amide:sc= -2.05! C(o=-2.9!,f=-2.1!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 45:sc= 0.0783 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.252 -6.417 6.524 1.00 0.00 N ATOM 2 CA SER A 1 -3.821 -5.671 5.306 1.00 0.00 C ATOM 3 C SER A 1 -4.402 -4.254 5.319 1.00 0.00 C ATOM 4 O SER A 1 -5.198 -3.907 6.171 1.00 0.00 O ATOM 5 CB SER A 1 -4.385 -6.470 4.133 1.00 0.00 C ATOM 6 OG SER A 1 -4.170 -7.857 4.359 1.00 0.00 O ATOM 0 H1 SER A 1 -4.527 -7.384 6.259 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.466 -6.454 7.204 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.063 -5.933 6.959 1.00 0.00 H new ATOM 0 HA SER A 1 -2.737 -5.569 5.247 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.451 -6.270 4.021 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.904 -6.163 3.205 1.00 0.00 H new ATOM 0 HG SER A 1 -4.533 -8.371 3.608 1.00 0.00 H new ATOM 14 N ASN A 2 -4.014 -3.435 4.378 1.00 0.00 N ATOM 15 CA ASN A 2 -4.534 -2.058 4.323 1.00 0.00 C ATOM 16 C ASN A 2 -4.793 -1.646 2.863 1.00 0.00 C ATOM 17 O ASN A 2 -5.529 -2.305 2.157 1.00 0.00 O ATOM 18 CB ASN A 2 -3.455 -1.196 4.983 1.00 0.00 C ATOM 19 CG ASN A 2 -3.322 -1.585 6.456 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.598 -2.620 6.784 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -3.886 -0.942 7.319 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.351 -3.674 3.641 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.488 -1.946 4.838 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.502 -1.333 4.472 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.714 -0.141 4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.452 -0.133 7.064 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.793 -1.211 8.298 1.00 0.00 H new ATOM 28 N ASN A 3 -4.197 -0.569 2.401 1.00 0.00 N ATOM 29 CA ASN A 3 -4.408 -0.123 0.994 1.00 0.00 C ATOM 30 C ASN A 3 -3.695 1.212 0.773 1.00 0.00 C ATOM 31 O ASN A 3 -4.304 2.207 0.426 1.00 0.00 O ATOM 32 CB ASN A 3 -5.924 0.044 0.830 1.00 0.00 C ATOM 33 CG ASN A 3 -6.481 -1.107 -0.011 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.769 -1.585 -0.994 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -7.575 -1.577 0.230 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.569 0.021 2.947 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.011 -0.836 0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.406 0.059 1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.145 0.998 0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.132 -1.204 0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.936 -2.345 -0.336 1.00 0.00 H new ATOM 42 N PHE A 4 -2.409 1.240 0.984 1.00 0.00 N ATOM 43 CA PHE A 4 -1.640 2.505 0.805 1.00 0.00 C ATOM 44 C PHE A 4 -0.226 2.172 0.310 1.00 0.00 C ATOM 45 O PHE A 4 -0.058 1.592 -0.742 1.00 0.00 O ATOM 46 CB PHE A 4 -1.606 3.145 2.201 1.00 0.00 C ATOM 47 CG PHE A 4 -3.005 3.232 2.764 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.886 4.214 2.297 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.420 2.330 3.750 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.184 4.294 2.817 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.717 2.410 4.271 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.599 3.392 3.804 1.00 0.00 C ATOM 0 H PHE A 4 -1.853 0.436 1.275 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.084 3.178 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.974 2.555 2.865 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.166 4.141 2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.565 4.910 1.536 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.740 1.572 4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.865 5.051 2.457 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.037 1.715 5.033 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.600 3.454 4.205 1.00 0.00 H new ATOM 62 N GLY A 5 0.789 2.521 1.059 1.00 0.00 N ATOM 63 CA GLY A 5 2.183 2.206 0.635 1.00 0.00 C ATOM 64 C GLY A 5 2.832 1.288 1.679 1.00 0.00 C ATOM 65 O GLY A 5 3.972 0.889 1.547 1.00 0.00 O ATOM 0 H GLY A 5 0.710 3.013 1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.178 1.721 -0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.761 3.124 0.531 1.00 0.00 H new ATOM 69 N ALA A 6 2.117 0.974 2.730 1.00 0.00 N ATOM 70 CA ALA A 6 2.672 0.115 3.803 1.00 0.00 C ATOM 71 C ALA A 6 2.453 -1.360 3.534 1.00 0.00 C ATOM 72 O ALA A 6 3.176 -2.216 4.005 1.00 0.00 O ATOM 73 CB ALA A 6 1.891 0.512 5.036 1.00 0.00 C ATOM 0 H ALA A 6 1.158 1.285 2.886 1.00 0.00 H new ATOM 0 HA ALA A 6 3.750 0.252 3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.234 -0.075 5.888 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.046 1.572 5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.830 0.325 4.870 1.00 0.00 H new ATOM 79 N ILE A 7 1.445 -1.646 2.802 1.00 0.00 N ATOM 80 CA ILE A 7 1.106 -3.045 2.489 1.00 0.00 C ATOM 81 C ILE A 7 2.019 -3.550 1.365 1.00 0.00 C ATOM 82 O ILE A 7 2.183 -4.737 1.159 1.00 0.00 O ATOM 83 CB ILE A 7 -0.393 -3.012 2.166 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.608 -3.312 0.720 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.011 -1.668 2.517 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.278 -4.784 0.537 1.00 0.00 C ATOM 0 H ILE A 7 0.818 -0.954 2.392 1.00 0.00 H new ATOM 0 HA ILE A 7 1.274 -3.756 3.298 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.884 -3.773 2.773 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.638 -3.105 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.031 -2.689 0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.074 -1.682 2.275 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.884 -1.476 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.519 -0.881 1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.418 -5.061 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.758 -4.963 0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.937 -5.385 1.163 1.00 0.00 H new ATOM 98 N LEU A 8 2.656 -2.651 0.680 1.00 0.00 N ATOM 99 CA LEU A 8 3.607 -3.054 -0.406 1.00 0.00 C ATOM 100 C LEU A 8 5.003 -3.327 0.171 1.00 0.00 C ATOM 101 O LEU A 8 5.977 -3.379 -0.554 1.00 0.00 O ATOM 102 CB LEU A 8 3.665 -1.861 -1.365 1.00 0.00 C ATOM 103 CG LEU A 8 2.276 -1.544 -1.938 1.00 0.00 C ATOM 104 CD1 LEU A 8 1.382 -2.782 -1.897 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.628 -0.430 -1.119 1.00 0.00 C ATOM 0 H LEU A 8 2.564 -1.645 0.820 1.00 0.00 H new ATOM 0 HA LEU A 8 3.279 -3.967 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.053 -0.988 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.357 -2.078 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 8 2.392 -1.226 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.402 -2.537 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.835 -3.577 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.270 -3.116 -0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.642 -0.205 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.528 -0.752 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.251 0.463 -1.163 1.00 0.00 H new ATOM 117 N SER A 9 5.111 -3.500 1.463 1.00 0.00 N ATOM 118 CA SER A 9 6.448 -3.768 2.069 1.00 0.00 C ATOM 119 C SER A 9 6.734 -5.276 2.097 1.00 0.00 C ATOM 120 O SER A 9 7.654 -5.727 2.751 1.00 0.00 O ATOM 121 CB SER A 9 6.358 -3.213 3.490 1.00 0.00 C ATOM 122 OG SER A 9 7.122 -2.017 3.575 1.00 0.00 O ATOM 0 H SER A 9 4.333 -3.467 2.122 1.00 0.00 H new ATOM 0 HA SER A 9 7.255 -3.306 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.318 -3.014 3.750 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.730 -3.948 4.204 1.00 0.00 H new ATOM 0 HG SER A 9 7.066 -1.657 4.485 1.00 0.00 H new ATOM 128 N SER A 10 5.958 -6.057 1.390 1.00 0.00 N ATOM 129 CA SER A 10 6.188 -7.516 1.370 1.00 0.00 C ATOM 130 C SER A 10 5.626 -8.126 0.082 1.00 0.00 C ATOM 131 O SER A 10 4.870 -7.446 -0.592 1.00 0.00 O ATOM 132 CB SER A 10 5.459 -8.058 2.598 1.00 0.00 C ATOM 133 OG SER A 10 6.412 -8.411 3.593 1.00 0.00 O ATOM 134 OXT SER A 10 5.961 -9.264 -0.206 1.00 0.00 O ATOM 0 H SER A 10 5.172 -5.736 0.825 1.00 0.00 H new ATOM 0 HA SER A 10 7.249 -7.765 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.771 -7.308 2.987 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.861 -8.928 2.326 1.00 0.00 H new ATOM 0 HG SER A 10 7.086 -7.703 3.666 1.00 0.00 H new TER 140 SER A 10