USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=5 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 Set 1.1: A 1 SER N :NH3+ 172:sc= -0.0928 (180deg=-0.164) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.0419 K(o=-0.13,f=-0.72) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN :FLIP amide:sc= -0.782 F(o=-2.5,f=-0.78) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 40:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.555 -5.122 6.539 1.00 0.00 N ATOM 2 CA SER A 1 -5.929 -4.616 6.249 1.00 0.00 C ATOM 3 C SER A 1 -5.868 -3.183 5.708 1.00 0.00 C ATOM 4 O SER A 1 -6.846 -2.463 5.730 1.00 0.00 O ATOM 5 CB SER A 1 -6.656 -4.653 7.594 1.00 0.00 C ATOM 6 OG SER A 1 -7.674 -5.645 7.550 1.00 0.00 O ATOM 0 H1 SER A 1 -4.618 -6.037 7.029 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.034 -5.242 5.647 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.054 -4.440 7.143 1.00 0.00 H new ATOM 0 HA SER A 1 -6.437 -5.215 5.493 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.951 -4.874 8.396 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.091 -3.678 7.812 1.00 0.00 H new ATOM 0 HG SER A 1 -8.141 -5.673 8.411 1.00 0.00 H new ATOM 14 N ASN A 2 -4.725 -2.764 5.232 1.00 0.00 N ATOM 15 CA ASN A 2 -4.595 -1.394 4.702 1.00 0.00 C ATOM 16 C ASN A 2 -4.661 -1.404 3.169 1.00 0.00 C ATOM 17 O ASN A 2 -5.187 -2.321 2.571 1.00 0.00 O ATOM 18 CB ASN A 2 -3.229 -0.909 5.190 1.00 0.00 C ATOM 19 CG ASN A 2 -3.268 -0.722 6.708 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.261 -1.682 7.451 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.310 0.486 7.202 1.00 0.00 N ATOM 0 H ASN A 2 -3.874 -3.325 5.192 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.399 -0.741 5.040 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.457 -1.631 4.921 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.970 0.031 4.703 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.337 0.623 8.212 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.316 1.292 6.578 1.00 0.00 H new ATOM 28 N ASN A 3 -4.127 -0.392 2.533 1.00 0.00 N ATOM 29 CA ASN A 3 -4.148 -0.327 1.052 1.00 0.00 C ATOM 30 C ASN A 3 -3.421 0.940 0.589 1.00 0.00 C ATOM 31 O ASN A 3 -3.985 1.785 -0.078 1.00 0.00 O ATOM 32 CB ASN A 3 -5.629 -0.279 0.659 1.00 0.00 C ATOM 33 CG ASN A 3 -5.760 -0.109 -0.858 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.732 -0.352 -1.625 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.812 0.248 -1.350 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.673 0.399 2.989 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.648 -1.179 0.591 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.128 -1.195 0.976 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.124 0.547 1.170 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.616 0.438 -0.752 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.891 0.357 -2.361 1.00 0.00 H new ATOM 42 N PHE A 4 -2.173 1.074 0.946 1.00 0.00 N ATOM 43 CA PHE A 4 -1.393 2.277 0.546 1.00 0.00 C ATOM 44 C PHE A 4 0.053 1.848 0.266 1.00 0.00 C ATOM 45 O PHE A 4 0.294 0.966 -0.535 1.00 0.00 O ATOM 46 CB PHE A 4 -1.463 3.227 1.755 1.00 0.00 C ATOM 47 CG PHE A 4 -2.855 3.236 2.344 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.905 3.850 1.654 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.090 2.629 3.585 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.193 3.858 2.204 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.378 2.638 4.134 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.429 3.252 3.444 1.00 0.00 C ATOM 0 H PHE A 4 -1.656 0.394 1.503 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.777 2.762 -0.352 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.744 2.914 2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.185 4.236 1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.723 4.318 0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.279 2.155 4.117 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.004 4.332 1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.560 2.171 5.090 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.422 3.259 3.868 1.00 0.00 H new ATOM 62 N GLY A 5 1.018 2.442 0.920 1.00 0.00 N ATOM 63 CA GLY A 5 2.428 2.035 0.684 1.00 0.00 C ATOM 64 C GLY A 5 2.927 1.201 1.870 1.00 0.00 C ATOM 65 O GLY A 5 4.058 0.758 1.892 1.00 0.00 O ATOM 0 H GLY A 5 0.888 3.188 1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.501 1.456 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.056 2.917 0.557 1.00 0.00 H new ATOM 69 N ALA A 6 2.096 0.988 2.860 1.00 0.00 N ATOM 70 CA ALA A 6 2.522 0.192 4.033 1.00 0.00 C ATOM 71 C ALA A 6 2.351 -1.292 3.762 1.00 0.00 C ATOM 72 O ALA A 6 3.087 -2.129 4.244 1.00 0.00 O ATOM 73 CB ALA A 6 1.607 0.636 5.166 1.00 0.00 C ATOM 0 H ALA A 6 1.138 1.336 2.899 1.00 0.00 H new ATOM 0 HA ALA A 6 3.574 0.348 4.271 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.861 0.089 6.074 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.734 1.705 5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.570 0.432 4.898 1.00 0.00 H new ATOM 79 N ILE A 7 1.377 -1.600 2.985 1.00 0.00 N ATOM 80 CA ILE A 7 1.085 -2.992 2.625 1.00 0.00 C ATOM 81 C ILE A 7 1.837 -3.347 1.341 1.00 0.00 C ATOM 82 O ILE A 7 2.046 -4.499 1.014 1.00 0.00 O ATOM 83 CB ILE A 7 -0.435 -3.028 2.492 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.813 -3.340 1.075 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.052 -1.711 2.917 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.479 -4.808 0.851 1.00 0.00 C ATOM 0 H ILE A 7 0.745 -0.917 2.567 1.00 0.00 H new ATOM 0 HA ILE A 7 1.412 -3.734 3.354 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.818 -3.808 3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.874 -3.154 0.907 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.263 -2.707 0.379 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.135 -1.766 2.812 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.798 -1.509 3.958 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.667 -0.909 2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.736 -5.088 -0.171 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.587 -4.968 1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.048 -5.421 1.550 1.00 0.00 H new ATOM 98 N LEU A 8 2.267 -2.350 0.636 1.00 0.00 N ATOM 99 CA LEU A 8 3.027 -2.582 -0.620 1.00 0.00 C ATOM 100 C LEU A 8 4.533 -2.569 -0.321 1.00 0.00 C ATOM 101 O LEU A 8 5.346 -3.006 -1.110 1.00 0.00 O ATOM 102 CB LEU A 8 2.511 -1.464 -1.561 1.00 0.00 C ATOM 103 CG LEU A 8 3.644 -0.624 -2.121 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.409 -0.005 -0.952 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.550 -1.519 -2.974 1.00 0.00 C ATOM 0 H LEU A 8 2.124 -1.369 0.876 1.00 0.00 H new ATOM 0 HA LEU A 8 2.878 -3.552 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.951 -1.911 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.819 -0.822 -1.016 1.00 0.00 H new ATOM 0 HG LEU A 8 3.266 0.179 -2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.228 0.603 -1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.735 0.621 -0.367 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.810 -0.797 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.368 -0.925 -3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.956 -2.320 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.971 -1.949 -3.791 1.00 0.00 H new ATOM 117 N SER A 9 4.898 -2.099 0.833 1.00 0.00 N ATOM 118 CA SER A 9 6.341 -2.069 1.213 1.00 0.00 C ATOM 119 C SER A 9 6.735 -3.383 1.893 1.00 0.00 C ATOM 120 O SER A 9 7.714 -4.008 1.535 1.00 0.00 O ATOM 121 CB SER A 9 6.469 -0.901 2.190 1.00 0.00 C ATOM 122 OG SER A 9 7.826 -0.778 2.599 1.00 0.00 O ATOM 0 H SER A 9 4.259 -1.731 1.537 1.00 0.00 H new ATOM 0 HA SER A 9 6.994 -1.950 0.348 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.134 0.022 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.829 -1.065 3.057 1.00 0.00 H new ATOM 0 HG SER A 9 7.912 -0.029 3.225 1.00 0.00 H new ATOM 128 N SER A 10 5.975 -3.808 2.868 1.00 0.00 N ATOM 129 CA SER A 10 6.289 -5.071 3.564 1.00 0.00 C ATOM 130 C SER A 10 5.021 -5.671 4.178 1.00 0.00 C ATOM 131 O SER A 10 5.135 -6.335 5.195 1.00 0.00 O ATOM 132 CB SER A 10 7.297 -4.696 4.650 1.00 0.00 C ATOM 133 OG SER A 10 8.605 -5.048 4.220 1.00 0.00 O ATOM 134 OXT SER A 10 3.958 -5.455 3.619 1.00 0.00 O ATOM 0 H SER A 10 5.145 -3.323 3.208 1.00 0.00 H new ATOM 0 HA SER A 10 6.693 -5.823 2.886 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.245 -3.627 4.857 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.056 -5.212 5.579 1.00 0.00 H new ATOM 0 HG SER A 10 8.701 -4.846 3.266 1.00 0.00 H new TER 140 SER A 10