USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 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+ 170:sc= 0 (180deg=-0.0976) 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 : amide:sc= -1.26 X(o=-1.3,f=-0.79) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 62:sc= 0.48 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.568 5.554 4.252 1.00 0.00 N ATOM 2 CA SER A 1 -0.434 4.912 5.592 1.00 0.00 C ATOM 3 C SER A 1 -1.719 4.159 5.947 1.00 0.00 C ATOM 4 O SER A 1 -2.144 4.140 7.085 1.00 0.00 O ATOM 5 CB SER A 1 -0.203 6.069 6.563 1.00 0.00 C ATOM 6 OG SER A 1 -1.408 6.810 6.706 1.00 0.00 O ATOM 0 H1 SER A 1 0.234 6.197 4.093 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.574 4.821 3.515 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.457 6.093 4.212 1.00 0.00 H new ATOM 0 HA SER A 1 0.378 4.186 5.624 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.120 5.687 7.532 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.593 6.715 6.194 1.00 0.00 H new ATOM 0 HG SER A 1 -1.264 7.552 7.330 1.00 0.00 H new ATOM 14 N ASN A 2 -2.335 3.536 4.979 1.00 0.00 N ATOM 15 CA ASN A 2 -3.577 2.785 5.238 1.00 0.00 C ATOM 16 C ASN A 2 -3.577 1.475 4.443 1.00 0.00 C ATOM 17 O ASN A 2 -3.266 0.421 4.962 1.00 0.00 O ATOM 18 CB ASN A 2 -4.708 3.707 4.776 1.00 0.00 C ATOM 19 CG ASN A 2 -5.389 4.336 5.993 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.963 5.367 6.476 1.00 0.00 O ATOM 21 ND2 ASN A 2 -6.437 3.757 6.511 1.00 0.00 N ATOM 0 H ASN A 2 -2.019 3.521 4.009 1.00 0.00 H new ATOM 0 HA ASN A 2 -3.686 2.514 6.288 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.312 4.487 4.125 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.435 3.143 4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.899 4.169 7.321 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.794 2.892 6.106 1.00 0.00 H new ATOM 28 N ASN A 3 -3.914 1.542 3.184 1.00 0.00 N ATOM 29 CA ASN A 3 -3.932 0.340 2.341 1.00 0.00 C ATOM 30 C ASN A 3 -3.218 0.645 1.022 1.00 0.00 C ATOM 31 O ASN A 3 -3.756 0.457 -0.052 1.00 0.00 O ATOM 32 CB ASN A 3 -5.416 0.032 2.121 1.00 0.00 C ATOM 33 CG ASN A 3 -5.570 -1.120 1.126 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.283 -2.257 1.443 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.013 -0.867 -0.075 1.00 0.00 N ATOM 0 H ASN A 3 -4.181 2.402 2.706 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.421 -0.511 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.886 -0.230 3.069 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.928 0.918 1.746 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.119 -1.625 -0.750 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.253 0.088 -0.339 1.00 0.00 H new ATOM 42 N PHE A 4 -2.007 1.134 1.103 1.00 0.00 N ATOM 43 CA PHE A 4 -1.246 1.480 -0.133 1.00 0.00 C ATOM 44 C PHE A 4 0.250 1.285 0.094 1.00 0.00 C ATOM 45 O PHE A 4 0.784 0.208 -0.081 1.00 0.00 O ATOM 46 CB PHE A 4 -1.602 2.945 -0.401 1.00 0.00 C ATOM 47 CG PHE A 4 -3.100 3.071 -0.506 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.751 2.698 -1.684 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.838 3.553 0.582 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.143 2.808 -1.781 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.230 3.664 0.488 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.883 3.293 -0.695 1.00 0.00 C ATOM 0 H PHE A 4 -1.511 1.309 1.977 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.498 0.847 -0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.226 3.578 0.403 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.129 3.285 -1.322 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.180 2.324 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.333 3.839 1.493 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.646 2.519 -2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.800 4.035 1.327 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.957 3.381 -0.769 1.00 0.00 H new ATOM 62 N GLY A 5 0.919 2.307 0.497 1.00 0.00 N ATOM 63 CA GLY A 5 2.381 2.192 0.764 1.00 0.00 C ATOM 64 C GLY A 5 2.589 1.221 1.929 1.00 0.00 C ATOM 65 O GLY A 5 3.667 0.704 2.141 1.00 0.00 O ATOM 0 H GLY A 5 0.522 3.233 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.901 1.834 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.799 3.169 1.006 1.00 0.00 H new ATOM 69 N ALA A 6 1.551 0.980 2.685 1.00 0.00 N ATOM 70 CA ALA A 6 1.644 0.059 3.841 1.00 0.00 C ATOM 71 C ALA A 6 1.556 -1.388 3.392 1.00 0.00 C ATOM 72 O ALA A 6 2.086 -2.291 4.009 1.00 0.00 O ATOM 73 CB ALA A 6 0.439 0.414 4.696 1.00 0.00 C ATOM 0 H ALA A 6 0.629 1.393 2.543 1.00 0.00 H new ATOM 0 HA ALA A 6 2.590 0.160 4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.422 -0.220 5.582 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.503 1.459 4.999 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.474 0.258 4.121 1.00 0.00 H new ATOM 79 N ILE A 7 0.890 -1.593 2.314 1.00 0.00 N ATOM 80 CA ILE A 7 0.726 -2.946 1.758 1.00 0.00 C ATOM 81 C ILE A 7 1.946 -3.284 0.889 1.00 0.00 C ATOM 82 O ILE A 7 2.201 -4.424 0.555 1.00 0.00 O ATOM 83 CB ILE A 7 -0.603 -2.893 1.001 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.357 -3.069 -0.462 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.341 -1.594 1.252 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.004 -4.533 -0.663 1.00 0.00 C ATOM 0 H ILE A 7 0.436 -0.856 1.774 1.00 0.00 H new ATOM 0 HA ILE A 7 0.685 -3.743 2.500 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.231 -3.704 1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.241 -2.800 -1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.454 -2.424 -0.800 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.279 -1.595 0.697 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.550 -1.494 2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.726 -0.757 0.923 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.187 -4.719 -1.720 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.888 -4.775 -0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.833 -5.156 -0.329 1.00 0.00 H new ATOM 98 N LEU A 8 2.719 -2.292 0.565 1.00 0.00 N ATOM 99 CA LEU A 8 3.947 -2.521 -0.249 1.00 0.00 C ATOM 100 C LEU A 8 5.136 -2.844 0.661 1.00 0.00 C ATOM 101 O LEU A 8 6.247 -2.418 0.418 1.00 0.00 O ATOM 102 CB LEU A 8 4.186 -1.204 -0.984 1.00 0.00 C ATOM 103 CG LEU A 8 3.648 -1.319 -2.409 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.167 -1.693 -2.361 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.817 0.022 -3.122 1.00 0.00 C ATOM 0 H LEU A 8 2.554 -1.321 0.830 1.00 0.00 H new ATOM 0 HA LEU A 8 3.833 -3.360 -0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.691 -0.386 -0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.251 -0.972 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 8 4.198 -2.089 -2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.780 -1.776 -3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.049 -2.648 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.614 -0.922 -1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.434 -0.056 -4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.264 0.792 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.874 0.288 -3.151 1.00 0.00 H new ATOM 117 N SER A 9 4.911 -3.596 1.706 1.00 0.00 N ATOM 118 CA SER A 9 6.029 -3.947 2.628 1.00 0.00 C ATOM 119 C SER A 9 6.750 -5.201 2.127 1.00 0.00 C ATOM 120 O SER A 9 7.628 -5.727 2.784 1.00 0.00 O ATOM 121 CB SER A 9 5.359 -4.214 3.976 1.00 0.00 C ATOM 122 OG SER A 9 4.671 -5.456 3.921 1.00 0.00 O ATOM 0 H SER A 9 4.002 -3.982 1.960 1.00 0.00 H new ATOM 0 HA SER A 9 6.776 -3.156 2.695 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.107 -4.234 4.769 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.663 -3.410 4.215 1.00 0.00 H new ATOM 0 HG SER A 9 4.242 -5.631 4.785 1.00 0.00 H new ATOM 128 N SER A 10 6.391 -5.679 0.964 1.00 0.00 N ATOM 129 CA SER A 10 7.047 -6.880 0.416 1.00 0.00 C ATOM 130 C SER A 10 6.986 -6.869 -1.115 1.00 0.00 C ATOM 131 O SER A 10 7.093 -7.934 -1.699 1.00 0.00 O ATOM 132 CB SER A 10 6.262 -8.056 0.995 1.00 0.00 C ATOM 133 OG SER A 10 5.281 -8.486 0.058 1.00 0.00 O ATOM 134 OXT SER A 10 6.832 -5.796 -1.674 1.00 0.00 O ATOM 0 H SER A 10 5.663 -5.278 0.373 1.00 0.00 H new ATOM 0 HA SER A 10 8.103 -6.935 0.679 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.939 -8.877 1.230 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.783 -7.761 1.929 1.00 0.00 H new ATOM 0 HG SER A 10 5.723 -8.794 -0.760 1.00 0.00 H new TER 140 SER A 10