USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 64 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 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 12 HIS :FLIP no HD1:sc= -0.207 F(o=-1.3,f=-0.21) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS :FLIP no HE2:sc= 0.108 F(o=-0.58,f=0.11) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.911 -0.493 2.485 1.00 0.00 N ATOM 40 CA ASN A 5 6.147 -1.929 2.441 1.00 0.00 C ATOM 41 C ASN A 5 5.043 -2.615 1.658 1.00 0.00 C ATOM 42 O ASN A 5 3.872 -2.483 1.993 1.00 0.00 O ATOM 43 CB ASN A 5 6.225 -2.506 3.856 1.00 0.00 C ATOM 44 CG ASN A 5 7.610 -2.385 4.458 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.547 -3.047 4.018 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.752 -1.532 5.461 1.00 0.00 N ATOM 0 HA ASN A 5 7.100 -2.107 1.942 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.509 -1.990 4.495 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.933 -3.556 3.833 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.665 -1.406 5.898 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.948 -1.001 5.797 1.00 0.00 H new ATOM 53 N PRO A 6 5.398 -3.348 0.595 1.00 0.00 N ATOM 54 CA PRO A 6 4.424 -4.045 -0.252 1.00 0.00 C ATOM 55 C PRO A 6 3.517 -4.989 0.535 1.00 0.00 C ATOM 56 O PRO A 6 2.310 -5.034 0.303 1.00 0.00 O ATOM 57 CB PRO A 6 5.298 -4.837 -1.229 1.00 0.00 C ATOM 58 CG PRO A 6 6.595 -4.106 -1.259 1.00 0.00 C ATOM 59 CD PRO A 6 6.781 -3.541 0.121 1.00 0.00 C ATOM 0 HA PRO A 6 3.743 -3.344 -0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.432 -5.866 -0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.845 -4.880 -2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.415 -4.775 -1.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.579 -3.313 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.336 -4.224 0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.334 -2.602 0.101 1.00 0.00 H new ATOM 67 N VAL A 7 4.103 -5.736 1.462 1.00 0.00 N ATOM 68 CA VAL A 7 3.346 -6.679 2.279 1.00 0.00 C ATOM 69 C VAL A 7 2.348 -5.950 3.170 1.00 0.00 C ATOM 70 O VAL A 7 1.171 -6.301 3.226 1.00 0.00 O ATOM 71 CB VAL A 7 4.282 -7.537 3.158 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.486 -8.551 3.968 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.328 -8.235 2.303 1.00 0.00 C ATOM 0 H VAL A 7 5.102 -5.708 1.668 1.00 0.00 H new ATOM 0 HA VAL A 7 2.806 -7.334 1.595 1.00 0.00 H new ATOM 0 HB VAL A 7 4.795 -6.875 3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.167 -9.144 4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.781 -8.028 4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.940 -9.209 3.292 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.978 -8.835 2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.833 -8.882 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.924 -7.490 1.776 1.00 0.00 H new ATOM 83 N CYS A 8 2.827 -4.926 3.861 1.00 0.00 N ATOM 84 CA CYS A 8 1.978 -4.142 4.751 1.00 0.00 C ATOM 85 C CYS A 8 0.929 -3.386 3.947 1.00 0.00 C ATOM 86 O CYS A 8 -0.222 -3.279 4.357 1.00 0.00 O ATOM 87 CB CYS A 8 2.819 -3.157 5.562 1.00 0.00 C ATOM 88 SG CYS A 8 2.048 -2.608 7.122 1.00 0.00 S ATOM 0 H CYS A 8 3.798 -4.617 3.824 1.00 0.00 H new ATOM 0 HA CYS A 8 1.477 -4.824 5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.779 -3.620 5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.025 -2.282 4.946 1.00 0.00 H new ATOM 0 HG CYS A 8 2.843 -1.779 7.731 1.00 0.00 H new ATOM 93 N HIS A 9 1.347 -2.860 2.802 1.00 0.00 N ATOM 94 CA HIS A 9 0.463 -2.103 1.922 1.00 0.00 C ATOM 95 C HIS A 9 -0.676 -2.976 1.418 1.00 0.00 C ATOM 96 O HIS A 9 -1.816 -2.533 1.352 1.00 0.00 O ATOM 97 CB HIS A 9 1.251 -1.540 0.736 1.00 0.00 C ATOM 98 CG HIS A 9 0.572 -0.396 0.037 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.739 -0.078 -0.085 1.00 0.00 N flip ATOM 100 CD2 HIS A 9 1.262 0.578 -0.651 1.00 0.00 C flip ATOM 101 CE1 HIS A 9 -0.818 1.071 -0.833 1.00 0.00 C flip ATOM 102 NE2 HIS A 9 0.406 1.445 -1.162 1.00 0.00 N flip ATOM 0 H HIS A 9 2.303 -2.945 2.458 1.00 0.00 H new ATOM 0 HA HIS A 9 0.040 -1.278 2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.228 -1.209 1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.425 -2.340 0.016 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.524 -0.597 0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.336 0.625 -0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.728 1.583 -1.107 1.00 0.00 H new ATOM 111 N LEU A 10 -0.353 -4.209 1.060 1.00 0.00 N ATOM 112 CA LEU A 10 -1.354 -5.147 0.562 1.00 0.00 C ATOM 113 C LEU A 10 -2.411 -5.412 1.631 1.00 0.00 C ATOM 114 O LEU A 10 -3.609 -5.304 1.374 1.00 0.00 O ATOM 115 CB LEU A 10 -0.689 -6.461 0.139 1.00 0.00 C ATOM 116 CG LEU A 10 -1.630 -7.507 -0.463 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.249 -6.992 -1.755 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.886 -8.810 -0.710 1.00 0.00 C ATOM 0 H LEU A 10 0.594 -4.586 1.104 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.840 -4.705 -0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.091 -6.236 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.197 -6.897 1.009 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.434 -7.697 0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.915 -7.750 -2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.816 -6.084 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.460 -6.772 -2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.569 -9.544 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.063 -8.633 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.492 -9.188 0.233 1.00 0.00 H new ATOM 130 N GLU A 11 -1.947 -5.744 2.830 1.00 0.00 N ATOM 131 CA GLU A 11 -2.833 -6.018 3.956 1.00 0.00 C ATOM 132 C GLU A 11 -3.595 -4.754 4.354 1.00 0.00 C ATOM 133 O GLU A 11 -4.815 -4.756 4.514 1.00 0.00 O ATOM 134 CB GLU A 11 -2.007 -6.530 5.142 1.00 0.00 C ATOM 135 CG GLU A 11 -2.823 -6.848 6.385 1.00 0.00 C ATOM 136 CD GLU A 11 -3.652 -8.110 6.241 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.504 -8.162 5.334 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.445 -9.042 7.043 1.00 0.00 O ATOM 0 H GLU A 11 -0.954 -5.831 3.049 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.557 -6.779 3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.471 -7.428 4.835 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.257 -5.782 5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.151 -6.956 7.236 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.483 -6.009 6.604 1.00 0.00 H new ATOM 145 N HIS A 12 -2.861 -3.665 4.504 1.00 0.00 N ATOM 146 CA HIS A 12 -3.453 -2.387 4.879 1.00 0.00 C ATOM 147 C HIS A 12 -3.819 -1.594 3.630 1.00 0.00 C ATOM 148 O HIS A 12 -3.561 -0.394 3.552 1.00 0.00 O ATOM 149 CB HIS A 12 -2.494 -1.558 5.754 1.00 0.00 C ATOM 150 CG HIS A 12 -1.988 -2.256 6.988 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.772 -3.569 7.248 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.605 -1.581 8.129 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.275 -3.660 8.523 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -1.182 -2.448 9.033 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.850 -3.638 4.372 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.352 -2.594 5.459 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.639 -1.261 5.147 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.003 -0.643 6.056 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.645 -0.510 8.263 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.004 -4.576 9.027 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.841 -2.218 9.967 1.00 0.00 H new ATOM 163 N SER A 13 -4.405 -2.278 2.655 1.00 0.00 N ATOM 164 CA SER A 13 -4.790 -1.654 1.394 1.00 0.00 C ATOM 165 C SER A 13 -5.767 -0.503 1.624 1.00 0.00 C ATOM 166 O SER A 13 -5.636 0.561 1.020 1.00 0.00 O ATOM 167 CB SER A 13 -5.409 -2.703 0.461 1.00 0.00 C ATOM 168 OG SER A 13 -5.618 -2.180 -0.840 1.00 0.00 O ATOM 0 H SER A 13 -4.625 -3.272 2.714 1.00 0.00 H new ATOM 0 HA SER A 13 -3.895 -1.243 0.927 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.755 -3.573 0.404 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.358 -3.045 0.874 1.00 0.00 H new ATOM 0 HG SER A 13 -6.012 -2.872 -1.411 1.00 0.00 H new