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 Single : A 1 SER N :NH3+ -168:sc= -0.0467 (180deg=-0.194) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -1.76 F(o=-2.3,f=-1.8) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -8:sc= 0.866 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.744 2.063 8.878 1.00 0.00 N ATOM 2 CA SER A 1 -5.178 2.453 8.749 1.00 0.00 C ATOM 3 C SER A 1 -5.579 2.510 7.272 1.00 0.00 C ATOM 4 O SER A 1 -6.731 2.334 6.926 1.00 0.00 O ATOM 5 CB SER A 1 -5.273 3.840 9.384 1.00 0.00 C ATOM 6 OG SER A 1 -6.636 4.243 9.429 1.00 0.00 O ATOM 0 H1 SER A 1 -3.536 1.830 9.870 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.555 1.233 8.280 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.141 2.854 8.574 1.00 0.00 H new ATOM 0 HA SER A 1 -5.844 1.739 9.232 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.854 3.822 10.390 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.688 4.557 8.808 1.00 0.00 H new ATOM 0 HG SER A 1 -6.701 5.132 9.837 1.00 0.00 H new ATOM 14 N ASN A 2 -4.639 2.759 6.400 1.00 0.00 N ATOM 15 CA ASN A 2 -4.956 2.834 4.961 1.00 0.00 C ATOM 16 C ASN A 2 -4.636 1.499 4.277 1.00 0.00 C ATOM 17 O ASN A 2 -4.727 0.448 4.881 1.00 0.00 O ATOM 18 CB ASN A 2 -4.071 3.958 4.408 1.00 0.00 C ATOM 19 CG ASN A 2 -4.292 5.239 5.219 1.00 0.00 C ATOM 20 OD1 ASN A 2 -5.386 5.763 5.262 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.289 5.766 5.867 1.00 0.00 N ATOM 0 H ASN A 2 -3.658 2.914 6.634 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.013 3.033 4.783 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.022 3.664 4.454 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.306 4.136 3.359 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.424 6.619 6.410 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.370 5.325 5.830 1.00 0.00 H new ATOM 28 N ASN A 3 -4.255 1.534 3.027 1.00 0.00 N ATOM 29 CA ASN A 3 -3.924 0.286 2.306 1.00 0.00 C ATOM 30 C ASN A 3 -3.191 0.618 1.002 1.00 0.00 C ATOM 31 O ASN A 3 -3.711 0.429 -0.079 1.00 0.00 O ATOM 32 CB ASN A 3 -5.269 -0.384 2.016 1.00 0.00 C ATOM 33 CG ASN A 3 -5.581 -1.405 3.112 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.566 -1.174 3.938 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -4.923 -2.420 3.219 1.00 0.00 N flip ATOM 0 H ASN A 3 -4.160 2.387 2.476 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.270 -0.366 2.885 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.058 0.367 1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.239 -0.876 1.044 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.154 -2.600 2.573 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.139 -3.093 3.954 1.00 0.00 H new ATOM 42 N PHE A 4 -1.983 1.113 1.103 1.00 0.00 N ATOM 43 CA PHE A 4 -1.204 1.467 -0.125 1.00 0.00 C ATOM 44 C PHE A 4 0.290 1.257 0.118 1.00 0.00 C ATOM 45 O PHE A 4 0.806 0.165 -0.014 1.00 0.00 O ATOM 46 CB PHE A 4 -1.535 2.938 -0.386 1.00 0.00 C ATOM 47 CG PHE A 4 -3.029 3.097 -0.488 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.707 2.645 -1.624 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.735 3.696 0.559 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.096 2.795 -1.714 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.123 3.845 0.473 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.804 3.396 -0.665 1.00 0.00 C ATOM 0 H PHE A 4 -1.501 1.288 1.985 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.459 0.844 -0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.145 3.560 0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.058 3.273 -1.307 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.160 2.181 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.208 4.044 1.435 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.621 2.448 -2.591 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.669 4.306 1.283 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.875 3.513 -0.734 1.00 0.00 H new ATOM 62 N GLY A 5 0.977 2.284 0.487 1.00 0.00 N ATOM 63 CA GLY A 5 2.436 2.152 0.765 1.00 0.00 C ATOM 64 C GLY A 5 2.618 1.204 1.951 1.00 0.00 C ATOM 65 O GLY A 5 3.688 0.679 2.188 1.00 0.00 O ATOM 0 H GLY A 5 0.596 3.222 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.956 1.766 -0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.869 3.127 0.989 1.00 0.00 H new ATOM 69 N ALA A 6 1.566 0.988 2.697 1.00 0.00 N ATOM 70 CA ALA A 6 1.634 0.090 3.868 1.00 0.00 C ATOM 71 C ALA A 6 1.544 -1.362 3.436 1.00 0.00 C ATOM 72 O ALA A 6 2.073 -2.258 4.063 1.00 0.00 O ATOM 73 CB ALA A 6 0.417 0.467 4.695 1.00 0.00 C ATOM 0 H ALA A 6 0.651 1.407 2.534 1.00 0.00 H new ATOM 0 HA ALA A 6 2.569 0.194 4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.381 -0.151 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.482 1.517 4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.487 0.306 4.107 1.00 0.00 H new ATOM 79 N ILE A 7 0.882 -1.579 2.358 1.00 0.00 N ATOM 80 CA ILE A 7 0.724 -2.935 1.816 1.00 0.00 C ATOM 81 C ILE A 7 1.932 -3.257 0.931 1.00 0.00 C ATOM 82 O ILE A 7 2.227 -4.398 0.634 1.00 0.00 O ATOM 83 CB ILE A 7 -0.612 -2.905 1.075 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.379 -3.112 -0.386 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.352 -1.602 1.303 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.013 -4.577 -0.561 1.00 0.00 C ATOM 0 H ILE A 7 0.428 -0.849 1.810 1.00 0.00 H new ATOM 0 HA ILE A 7 0.700 -3.726 2.565 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.234 -3.709 1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.272 -2.864 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.422 -2.466 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.297 -1.620 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.548 -1.477 2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.744 -0.771 0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.169 -4.783 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.887 -4.798 0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.832 -5.202 -0.205 1.00 0.00 H new ATOM 98 N LEU A 8 2.645 -2.247 0.540 1.00 0.00 N ATOM 99 CA LEU A 8 3.855 -2.457 -0.309 1.00 0.00 C ATOM 100 C LEU A 8 5.087 -2.740 0.556 1.00 0.00 C ATOM 101 O LEU A 8 6.183 -2.891 0.055 1.00 0.00 O ATOM 102 CB LEU A 8 4.036 -1.146 -1.072 1.00 0.00 C ATOM 103 CG LEU A 8 3.481 -1.306 -2.486 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.007 -1.702 -2.408 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.618 0.017 -3.237 1.00 0.00 C ATOM 0 H LEU A 8 2.445 -1.274 0.771 1.00 0.00 H new ATOM 0 HA LEU A 8 3.737 -3.312 -0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.520 -0.337 -0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.092 -0.877 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 8 4.037 -2.080 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.607 -1.817 -3.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.912 -2.645 -1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.449 -0.927 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.222 -0.095 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.060 0.793 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.670 0.299 -3.289 1.00 0.00 H new ATOM 117 N SER A 9 4.919 -2.811 1.851 1.00 0.00 N ATOM 118 CA SER A 9 6.086 -3.083 2.740 1.00 0.00 C ATOM 119 C SER A 9 5.627 -3.792 4.017 1.00 0.00 C ATOM 120 O SER A 9 5.789 -4.988 4.165 1.00 0.00 O ATOM 121 CB SER A 9 6.663 -1.704 3.065 1.00 0.00 C ATOM 122 OG SER A 9 7.628 -1.832 4.100 1.00 0.00 O ATOM 0 H SER A 9 4.026 -2.693 2.330 1.00 0.00 H new ATOM 0 HA SER A 9 6.823 -3.732 2.268 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.121 -1.270 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.867 -1.028 3.376 1.00 0.00 H new ATOM 0 HG SER A 9 8.001 -0.951 4.310 1.00 0.00 H new ATOM 128 N SER A 10 5.052 -3.066 4.939 1.00 0.00 N ATOM 129 CA SER A 10 4.580 -3.688 6.192 1.00 0.00 C ATOM 130 C SER A 10 3.447 -2.860 6.806 1.00 0.00 C ATOM 131 O SER A 10 2.630 -3.436 7.505 1.00 0.00 O ATOM 132 CB SER A 10 5.798 -3.713 7.115 1.00 0.00 C ATOM 133 OG SER A 10 6.742 -4.653 6.619 1.00 0.00 O ATOM 134 OXT SER A 10 3.416 -1.664 6.565 1.00 0.00 O ATOM 0 H SER A 10 4.892 -2.061 4.869 1.00 0.00 H new ATOM 0 HA SER A 10 4.181 -4.689 6.027 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.248 -2.722 7.169 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.496 -3.982 8.127 1.00 0.00 H new ATOM 0 HG SER A 10 6.345 -5.154 5.876 1.00 0.00 H new TER 140 SER A 10