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+ -133:sc= 0.0294 (180deg=0) 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= -1.68 F(o=-2.3,f=-1.7) USER MOD Single : A 9 SER OG : rot 180:sc= -0.465 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.895 6.500 5.928 1.00 0.00 N ATOM 2 CA SER A 1 -1.417 5.978 4.633 1.00 0.00 C ATOM 3 C SER A 1 -2.755 5.265 4.851 1.00 0.00 C ATOM 4 O SER A 1 -3.178 5.051 5.970 1.00 0.00 O ATOM 5 CB SER A 1 -0.356 4.990 4.150 1.00 0.00 C ATOM 6 OG SER A 1 -0.327 4.991 2.728 1.00 0.00 O ATOM 0 H1 SER A 1 -0.584 7.485 5.805 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.646 6.461 6.646 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.090 5.919 6.237 1.00 0.00 H new ATOM 0 HA SER A 1 -1.595 6.772 3.908 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.622 5.266 4.546 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.579 3.989 4.520 1.00 0.00 H new ATOM 0 HG SER A 1 0.354 4.360 2.414 1.00 0.00 H new ATOM 14 N ASN A 2 -3.425 4.905 3.789 1.00 0.00 N ATOM 15 CA ASN A 2 -4.725 4.220 3.921 1.00 0.00 C ATOM 16 C ASN A 2 -4.549 2.707 3.766 1.00 0.00 C ATOM 17 O ASN A 2 -4.846 1.942 4.663 1.00 0.00 O ATOM 18 CB ASN A 2 -5.590 4.782 2.789 1.00 0.00 C ATOM 19 CG ASN A 2 -6.822 5.475 3.377 1.00 0.00 C ATOM 20 OD1 ASN A 2 -7.928 4.992 3.244 1.00 0.00 O ATOM 21 ND2 ASN A 2 -6.674 6.598 4.028 1.00 0.00 N ATOM 0 H ASN A 2 -3.116 5.062 2.830 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.178 4.385 4.898 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -5.012 5.489 2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.897 3.978 2.120 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.487 7.069 4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.745 7.004 4.140 1.00 0.00 H new ATOM 28 N ASN A 3 -4.063 2.273 2.633 1.00 0.00 N ATOM 29 CA ASN A 3 -3.857 0.821 2.402 1.00 0.00 C ATOM 30 C ASN A 3 -3.164 0.602 1.054 1.00 0.00 C ATOM 31 O ASN A 3 -3.633 -0.142 0.216 1.00 0.00 O ATOM 32 CB ASN A 3 -5.260 0.206 2.394 1.00 0.00 C ATOM 33 CG ASN A 3 -5.507 -0.529 3.712 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.424 -0.088 4.527 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -4.858 -1.514 4.004 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.798 2.873 1.852 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.226 0.367 3.166 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.009 0.986 2.255 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.360 -0.485 1.557 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.140 -1.859 3.367 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.031 -1.995 4.886 1.00 0.00 H new ATOM 42 N PHE A 4 -2.052 1.253 0.840 1.00 0.00 N ATOM 43 CA PHE A 4 -1.329 1.088 -0.462 1.00 0.00 C ATOM 44 C PHE A 4 0.177 1.220 -0.279 1.00 0.00 C ATOM 45 O PHE A 4 0.960 0.577 -0.948 1.00 0.00 O ATOM 46 CB PHE A 4 -1.869 2.193 -1.366 1.00 0.00 C ATOM 47 CG PHE A 4 -3.361 2.024 -1.518 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.871 1.115 -2.453 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.234 2.772 -0.721 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.256 0.956 -2.591 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.618 2.614 -0.858 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.129 1.706 -1.793 1.00 0.00 C ATOM 0 H PHE A 4 -1.612 1.890 1.504 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.493 0.098 -0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.643 3.171 -0.940 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.385 2.151 -2.342 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.197 0.537 -3.068 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.840 3.472 0.001 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.650 0.256 -3.312 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.291 3.192 -0.243 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.197 1.584 -1.899 1.00 0.00 H new ATOM 62 N GLY A 5 0.572 2.030 0.632 1.00 0.00 N ATOM 63 CA GLY A 5 2.024 2.215 0.912 1.00 0.00 C ATOM 64 C GLY A 5 2.435 1.229 2.006 1.00 0.00 C ATOM 65 O GLY A 5 3.565 0.789 2.076 1.00 0.00 O ATOM 0 H GLY A 5 -0.051 2.590 1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.609 2.044 0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.221 3.239 1.231 1.00 0.00 H new ATOM 69 N ALA A 6 1.508 0.882 2.859 1.00 0.00 N ATOM 70 CA ALA A 6 1.797 -0.070 3.956 1.00 0.00 C ATOM 71 C ALA A 6 1.752 -1.498 3.451 1.00 0.00 C ATOM 72 O ALA A 6 2.366 -2.398 3.991 1.00 0.00 O ATOM 73 CB ALA A 6 0.674 0.150 4.952 1.00 0.00 C ATOM 0 H ALA A 6 0.549 1.227 2.836 1.00 0.00 H new ATOM 0 HA ALA A 6 2.787 0.088 4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.807 -0.517 5.803 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.690 1.184 5.296 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.283 -0.059 4.473 1.00 0.00 H new ATOM 79 N ILE A 7 1.020 -1.691 2.415 1.00 0.00 N ATOM 80 CA ILE A 7 0.877 -3.025 1.812 1.00 0.00 C ATOM 81 C ILE A 7 2.070 -3.287 0.882 1.00 0.00 C ATOM 82 O ILE A 7 2.337 -4.402 0.479 1.00 0.00 O ATOM 83 CB ILE A 7 -0.482 -2.987 1.111 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.289 -3.121 -0.364 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.235 -1.706 1.420 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.077 -4.575 -0.617 1.00 0.00 C ATOM 0 H ILE A 7 0.495 -0.955 1.942 1.00 0.00 H new ATOM 0 HA ILE A 7 0.892 -3.852 2.522 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.078 -3.820 1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.198 -2.850 -0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.499 -2.455 -0.715 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.195 -1.715 0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.401 -1.632 2.495 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.650 -0.850 1.083 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.230 -4.731 -1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.993 -4.818 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.730 -5.219 -0.268 1.00 0.00 H new ATOM 98 N LEU A 8 2.809 -2.262 0.577 1.00 0.00 N ATOM 99 CA LEU A 8 4.008 -2.426 -0.300 1.00 0.00 C ATOM 100 C LEU A 8 5.237 -2.793 0.538 1.00 0.00 C ATOM 101 O LEU A 8 6.301 -2.226 0.374 1.00 0.00 O ATOM 102 CB LEU A 8 4.204 -1.063 -0.962 1.00 0.00 C ATOM 103 CG LEU A 8 3.616 -1.097 -2.372 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.142 -1.498 -2.296 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.741 0.288 -3.006 1.00 0.00 C ATOM 0 H LEU A 8 2.637 -1.309 0.897 1.00 0.00 H new ATOM 0 HA LEU A 8 3.874 -3.223 -1.032 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.718 -0.286 -0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.265 -0.815 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 8 4.157 -1.823 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.720 -1.523 -3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.056 -2.485 -1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.598 -0.772 -1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.322 0.267 -4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.198 1.015 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.792 0.572 -3.056 1.00 0.00 H new ATOM 117 N SER A 9 5.101 -3.733 1.435 1.00 0.00 N ATOM 118 CA SER A 9 6.263 -4.133 2.282 1.00 0.00 C ATOM 119 C SER A 9 6.133 -5.599 2.704 1.00 0.00 C ATOM 120 O SER A 9 7.011 -6.404 2.462 1.00 0.00 O ATOM 121 CB SER A 9 6.195 -3.216 3.502 1.00 0.00 C ATOM 122 OG SER A 9 6.132 -1.863 3.070 1.00 0.00 O ATOM 0 H SER A 9 4.236 -4.241 1.618 1.00 0.00 H new ATOM 0 HA SER A 9 7.211 -4.040 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.320 -3.458 4.105 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.070 -3.368 4.134 1.00 0.00 H new ATOM 0 HG SER A 9 6.087 -1.272 3.851 1.00 0.00 H new ATOM 128 N SER A 10 5.041 -5.950 3.328 1.00 0.00 N ATOM 129 CA SER A 10 4.842 -7.349 3.759 1.00 0.00 C ATOM 130 C SER A 10 3.349 -7.665 3.867 1.00 0.00 C ATOM 131 O SER A 10 2.588 -7.114 3.088 1.00 0.00 O ATOM 132 CB SER A 10 5.524 -7.454 5.121 1.00 0.00 C ATOM 133 OG SER A 10 6.035 -8.770 5.291 1.00 0.00 O ATOM 134 OXT SER A 10 2.991 -8.451 4.730 1.00 0.00 O ATOM 0 H SER A 10 4.275 -5.316 3.556 1.00 0.00 H new ATOM 0 HA SER A 10 5.260 -8.061 3.048 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.332 -6.726 5.193 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.814 -7.222 5.915 1.00 0.00 H new ATOM 0 HG SER A 10 6.475 -8.840 6.164 1.00 0.00 H new TER 140 SER A 10