USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=3 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 -13:sc= 0.246 USER MOD Set 1.2: A 12 HIS :FLIP no HD1:sc= -0.0746 F(o=-1.3,f=0.17) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.859 -0.496 2.583 1.00 0.00 N ATOM 40 CA ASN A 5 6.117 -1.929 2.553 1.00 0.00 C ATOM 41 C ASN A 5 5.095 -2.626 1.673 1.00 0.00 C ATOM 42 O ASN A 5 3.898 -2.474 1.876 1.00 0.00 O ATOM 43 CB ASN A 5 6.080 -2.511 3.968 1.00 0.00 C ATOM 44 CG ASN A 5 7.386 -2.319 4.710 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.397 -2.927 4.370 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.377 -1.465 5.723 1.00 0.00 N ATOM 0 HA ASN A 5 7.111 -2.093 2.137 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.274 -2.039 4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.850 -3.575 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.232 -1.293 6.252 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.515 -0.980 5.973 1.00 0.00 H new ATOM 53 N PRO A 6 5.552 -3.399 0.678 1.00 0.00 N ATOM 54 CA PRO A 6 4.665 -4.113 -0.248 1.00 0.00 C ATOM 55 C PRO A 6 3.664 -5.021 0.466 1.00 0.00 C ATOM 56 O PRO A 6 2.472 -5.003 0.161 1.00 0.00 O ATOM 57 CB PRO A 6 5.625 -4.944 -1.114 1.00 0.00 C ATOM 58 CG PRO A 6 6.935 -4.918 -0.400 1.00 0.00 C ATOM 59 CD PRO A 6 6.968 -3.625 0.361 1.00 0.00 C ATOM 0 HA PRO A 6 4.050 -3.419 -0.821 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.263 -5.965 -1.231 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.716 -4.521 -2.115 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.029 -5.769 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.764 -4.977 -1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.577 -3.701 1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.383 -2.814 -0.237 1.00 0.00 H new ATOM 67 N VAL A 7 4.153 -5.810 1.417 1.00 0.00 N ATOM 68 CA VAL A 7 3.298 -6.723 2.168 1.00 0.00 C ATOM 69 C VAL A 7 2.301 -5.954 3.028 1.00 0.00 C ATOM 70 O VAL A 7 1.104 -6.235 3.014 1.00 0.00 O ATOM 71 CB VAL A 7 4.129 -7.661 3.071 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.225 -8.615 3.840 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.148 -8.433 2.247 1.00 0.00 C ATOM 0 H VAL A 7 5.137 -5.836 1.686 1.00 0.00 H new ATOM 0 HA VAL A 7 2.757 -7.325 1.438 1.00 0.00 H new ATOM 0 HB VAL A 7 4.666 -7.048 3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.833 -9.265 4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.540 -8.043 4.466 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.654 -9.221 3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.724 -9.088 2.901 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.631 -9.032 1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.821 -7.733 1.752 1.00 0.00 H new ATOM 83 N CYS A 8 2.808 -4.980 3.771 1.00 0.00 N ATOM 84 CA CYS A 8 1.969 -4.164 4.643 1.00 0.00 C ATOM 85 C CYS A 8 0.948 -3.389 3.817 1.00 0.00 C ATOM 86 O CYS A 8 -0.198 -3.215 4.230 1.00 0.00 O ATOM 87 CB CYS A 8 2.834 -3.202 5.457 1.00 0.00 C ATOM 88 SG CYS A 8 2.100 -2.691 7.049 1.00 0.00 S ATOM 0 H CYS A 8 3.798 -4.734 3.789 1.00 0.00 H new ATOM 0 HA CYS A 8 1.435 -4.820 5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.798 -3.674 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.029 -2.312 4.858 1.00 0.00 H new ATOM 0 HG CYS A 8 0.845 -3.028 7.076 1.00 0.00 H new ATOM 93 N HIS A 9 1.381 -2.933 2.647 1.00 0.00 N ATOM 94 CA HIS A 9 0.527 -2.178 1.737 1.00 0.00 C ATOM 95 C HIS A 9 -0.695 -2.988 1.349 1.00 0.00 C ATOM 96 O HIS A 9 -1.804 -2.479 1.343 1.00 0.00 O ATOM 97 CB HIS A 9 1.291 -1.799 0.470 1.00 0.00 C ATOM 98 CG HIS A 9 0.540 -0.859 -0.424 1.00 0.00 C ATOM 99 ND1 HIS A 9 0.148 0.402 -0.033 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.095 -1.013 -1.694 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.506 0.984 -1.021 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.554 0.148 -2.042 1.00 0.00 N ATOM 0 H HIS A 9 2.331 -3.076 2.303 1.00 0.00 H new ATOM 0 HA HIS A 9 0.212 -1.273 2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.239 -1.341 0.751 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.528 -2.706 -0.087 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.226 -1.885 -2.317 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.930 1.977 -0.998 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.999 0.333 -2.941 1.00 0.00 H new ATOM 111 N LEU A 10 -0.473 -4.248 1.014 1.00 0.00 N ATOM 112 CA LEU A 10 -1.563 -5.134 0.619 1.00 0.00 C ATOM 113 C LEU A 10 -2.470 -5.421 1.810 1.00 0.00 C ATOM 114 O LEU A 10 -3.693 -5.301 1.718 1.00 0.00 O ATOM 115 CB LEU A 10 -1.008 -6.445 0.053 1.00 0.00 C ATOM 116 CG LEU A 10 -0.137 -6.299 -1.197 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.405 -7.651 -1.629 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.927 -5.656 -2.327 1.00 0.00 C ATOM 0 H LEU A 10 0.450 -4.683 1.007 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.147 -4.638 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.422 -6.938 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.844 -7.104 -0.181 1.00 0.00 H new ATOM 0 HG LEU A 10 0.705 -5.651 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.022 -7.528 -2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.007 -8.075 -0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.425 -8.321 -1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.291 -5.561 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.789 -6.278 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.268 -4.668 -2.017 1.00 0.00 H new ATOM 130 N GLU A 11 -1.847 -5.785 2.926 1.00 0.00 N ATOM 131 CA GLU A 11 -2.553 -6.091 4.168 1.00 0.00 C ATOM 132 C GLU A 11 -3.424 -4.920 4.615 1.00 0.00 C ATOM 133 O GLU A 11 -4.550 -5.089 5.083 1.00 0.00 O ATOM 134 CB GLU A 11 -1.522 -6.402 5.263 1.00 0.00 C ATOM 135 CG GLU A 11 -2.119 -6.658 6.638 1.00 0.00 C ATOM 136 CD GLU A 11 -2.827 -7.991 6.749 1.00 0.00 C ATOM 137 OE1 GLU A 11 -3.775 -8.228 5.978 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.435 -8.790 7.622 1.00 0.00 O ATOM 0 H GLU A 11 -0.834 -5.877 2.996 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.201 -6.950 3.995 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.945 -7.277 4.963 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.823 -5.568 5.334 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.326 -6.614 7.384 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.823 -5.860 6.874 1.00 0.00 H new ATOM 145 N HIS A 12 -2.883 -3.725 4.498 1.00 0.00 N ATOM 146 CA HIS A 12 -3.586 -2.530 4.918 1.00 0.00 C ATOM 147 C HIS A 12 -3.805 -1.585 3.746 1.00 0.00 C ATOM 148 O HIS A 12 -3.561 -0.383 3.847 1.00 0.00 O ATOM 149 CB HIS A 12 -2.794 -1.846 6.036 1.00 0.00 C ATOM 150 CG HIS A 12 -2.509 -2.762 7.192 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.358 -3.353 7.591 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -3.483 -3.205 8.059 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.654 -4.133 8.685 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -2.943 -4.023 8.945 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.954 -3.555 4.113 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.570 -2.808 5.296 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.852 -1.474 5.633 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.352 -0.980 6.393 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.526 -2.927 8.021 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.949 -4.735 9.239 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.439 -4.491 9.703 1.00 0.00 H new ATOM 163 N SER A 13 -4.267 -2.144 2.633 1.00 0.00 N ATOM 164 CA SER A 13 -4.520 -1.368 1.425 1.00 0.00 C ATOM 165 C SER A 13 -5.564 -0.286 1.685 1.00 0.00 C ATOM 166 O SER A 13 -5.466 0.823 1.163 1.00 0.00 O ATOM 167 CB SER A 13 -4.976 -2.293 0.289 1.00 0.00 C ATOM 168 OG SER A 13 -4.995 -1.615 -0.956 1.00 0.00 O ATOM 0 H SER A 13 -4.475 -3.138 2.543 1.00 0.00 H new ATOM 0 HA SER A 13 -3.592 -0.879 1.128 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.308 -3.152 0.227 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.971 -2.679 0.510 1.00 0.00 H new ATOM 0 HG SER A 13 -5.288 -2.231 -1.660 1.00 0.00 H new