USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=5 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= -0.0103 USER MOD Set 1.2: A 12 HIS :FLIP no HD1:sc= -1.28 F(o=-2.3,f=-1.3) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0222 F(o=-1.4!,f=-0.022) USER MOD Single : A 9 HIS : no HE2:sc= -0.278 K(o=-0.28,f=-1.3) USER MOD Single : A 13 SER OG : rot 106:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 6.023 -0.566 2.345 1.00 0.00 N ATOM 40 CA ASN A 5 6.357 -1.967 2.150 1.00 0.00 C ATOM 41 C ASN A 5 5.193 -2.674 1.467 1.00 0.00 C ATOM 42 O ASN A 5 4.044 -2.536 1.889 1.00 0.00 O ATOM 43 CB ASN A 5 6.673 -2.638 3.492 1.00 0.00 C ATOM 44 CG ASN A 5 8.056 -2.296 4.024 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.782 -1.439 3.321 1.00 0.00 O flip ATOM 46 ND2 ASN A 5 8.466 -2.800 5.065 1.00 0.00 N flip ATOM 0 HA ASN A 5 7.243 -2.037 1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.925 -2.338 4.226 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.592 -3.719 3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.879 -3.456 5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.394 -2.563 5.416 1.00 0.00 H new ATOM 53 N PRO A 6 5.472 -3.423 0.390 1.00 0.00 N ATOM 54 CA PRO A 6 4.447 -4.139 -0.386 1.00 0.00 C ATOM 55 C PRO A 6 3.556 -5.045 0.464 1.00 0.00 C ATOM 56 O PRO A 6 2.343 -5.091 0.262 1.00 0.00 O ATOM 57 CB PRO A 6 5.260 -4.978 -1.386 1.00 0.00 C ATOM 58 CG PRO A 6 6.674 -4.916 -0.912 1.00 0.00 C ATOM 59 CD PRO A 6 6.810 -3.612 -0.185 1.00 0.00 C ATOM 0 HA PRO A 6 3.755 -3.437 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.902 -6.007 -1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.168 -4.580 -2.396 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.902 -5.755 -0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.369 -4.970 -1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.580 -3.656 0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.080 -2.799 -0.859 1.00 0.00 H new ATOM 67 N VAL A 7 4.157 -5.762 1.406 1.00 0.00 N ATOM 68 CA VAL A 7 3.410 -6.670 2.272 1.00 0.00 C ATOM 69 C VAL A 7 2.406 -5.907 3.129 1.00 0.00 C ATOM 70 O VAL A 7 1.226 -6.251 3.180 1.00 0.00 O ATOM 71 CB VAL A 7 4.355 -7.472 3.191 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.569 -8.434 4.073 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.392 -8.222 2.370 1.00 0.00 C ATOM 0 H VAL A 7 5.160 -5.733 1.591 1.00 0.00 H new ATOM 0 HA VAL A 7 2.875 -7.363 1.623 1.00 0.00 H new ATOM 0 HB VAL A 7 4.875 -6.767 3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.258 -8.988 4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.872 -7.871 4.694 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.015 -9.132 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.049 -8.781 3.036 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.890 -8.912 1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.982 -7.511 1.792 1.00 0.00 H new ATOM 83 N CYS A 8 2.887 -4.869 3.791 1.00 0.00 N ATOM 84 CA CYS A 8 2.041 -4.050 4.649 1.00 0.00 C ATOM 85 C CYS A 8 0.996 -3.318 3.825 1.00 0.00 C ATOM 86 O CYS A 8 -0.156 -3.197 4.230 1.00 0.00 O ATOM 87 CB CYS A 8 2.882 -3.039 5.413 1.00 0.00 C ATOM 88 SG CYS A 8 2.053 -2.294 6.855 1.00 0.00 S ATOM 0 H CYS A 8 3.862 -4.571 3.752 1.00 0.00 H new ATOM 0 HA CYS A 8 1.539 -4.709 5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.797 -3.528 5.749 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.178 -2.243 4.730 1.00 0.00 H new ATOM 0 HG CYS A 8 2.858 -1.451 7.431 1.00 0.00 H new ATOM 93 N HIS A 9 1.411 -2.824 2.665 1.00 0.00 N ATOM 94 CA HIS A 9 0.510 -2.097 1.777 1.00 0.00 C ATOM 95 C HIS A 9 -0.652 -2.982 1.362 1.00 0.00 C ATOM 96 O HIS A 9 -1.790 -2.531 1.306 1.00 0.00 O ATOM 97 CB HIS A 9 1.238 -1.609 0.525 1.00 0.00 C ATOM 98 CG HIS A 9 0.503 -0.519 -0.201 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.788 -0.656 -0.667 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.880 0.741 -0.521 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.171 0.468 -1.239 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.179 1.337 -1.164 1.00 0.00 N ATOM 0 H HIS A 9 2.365 -2.913 2.317 1.00 0.00 H new ATOM 0 HA HIS A 9 0.137 -1.232 2.326 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.227 -1.247 0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.387 -2.450 -0.152 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.358 -1.497 -0.582 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.837 1.195 -0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.134 0.648 -1.693 1.00 0.00 H new ATOM 111 N LEU A 10 -0.345 -4.238 1.067 1.00 0.00 N ATOM 112 CA LEU A 10 -1.359 -5.201 0.651 1.00 0.00 C ATOM 113 C LEU A 10 -2.391 -5.392 1.758 1.00 0.00 C ATOM 114 O LEU A 10 -3.597 -5.378 1.510 1.00 0.00 O ATOM 115 CB LEU A 10 -0.706 -6.541 0.301 1.00 0.00 C ATOM 116 CG LEU A 10 -1.661 -7.621 -0.213 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.305 -7.190 -1.523 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.925 -8.941 -0.388 1.00 0.00 C ATOM 0 H LEU A 10 0.601 -4.616 1.108 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.863 -4.815 -0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.059 -6.367 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.198 -6.921 1.187 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.451 -7.761 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.980 -7.972 -1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.866 -6.269 -1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.530 -7.020 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.618 -9.698 -0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.115 -8.813 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.514 -9.258 0.570 1.00 0.00 H new ATOM 130 N GLU A 11 -1.906 -5.555 2.980 1.00 0.00 N ATOM 131 CA GLU A 11 -2.776 -5.734 4.133 1.00 0.00 C ATOM 132 C GLU A 11 -3.538 -4.443 4.434 1.00 0.00 C ATOM 133 O GLU A 11 -4.748 -4.447 4.656 1.00 0.00 O ATOM 134 CB GLU A 11 -1.942 -6.138 5.354 1.00 0.00 C ATOM 135 CG GLU A 11 -2.762 -6.369 6.615 1.00 0.00 C ATOM 136 CD GLU A 11 -1.955 -6.163 7.885 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.760 -5.802 7.784 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.522 -6.320 8.981 1.00 0.00 O ATOM 0 H GLU A 11 -0.910 -5.567 3.199 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.496 -6.521 3.908 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.391 -7.049 5.119 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.204 -5.360 5.550 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.615 -5.691 6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.161 -7.383 6.603 1.00 0.00 H new ATOM 145 N HIS A 12 -2.810 -3.336 4.447 1.00 0.00 N ATOM 146 CA HIS A 12 -3.393 -2.030 4.739 1.00 0.00 C ATOM 147 C HIS A 12 -3.868 -1.336 3.464 1.00 0.00 C ATOM 148 O HIS A 12 -3.724 -0.119 3.327 1.00 0.00 O ATOM 149 CB HIS A 12 -2.386 -1.123 5.476 1.00 0.00 C ATOM 150 CG HIS A 12 -1.786 -1.726 6.720 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.635 -3.014 7.094 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.236 -0.973 7.739 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.014 -3.024 8.311 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -0.780 -1.783 8.683 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.808 -3.314 4.258 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.253 -2.201 5.386 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.580 -0.865 4.789 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.886 -0.192 5.745 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.186 0.106 7.762 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.757 -3.907 8.877 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.326 -1.495 9.549 1.00 0.00 H new ATOM 163 N SER A 13 -4.436 -2.104 2.542 1.00 0.00 N ATOM 164 CA SER A 13 -4.931 -1.551 1.283 1.00 0.00 C ATOM 165 C SER A 13 -6.101 -0.603 1.516 1.00 0.00 C ATOM 166 O SER A 13 -6.286 0.357 0.777 1.00 0.00 O ATOM 167 CB SER A 13 -5.342 -2.670 0.323 1.00 0.00 C ATOM 168 OG SER A 13 -4.212 -3.387 -0.135 1.00 0.00 O ATOM 0 H SER A 13 -4.566 -3.111 2.640 1.00 0.00 H new ATOM 0 HA SER A 13 -4.118 -0.983 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.029 -3.350 0.825 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.877 -2.246 -0.527 1.00 0.00 H new ATOM 0 HG SER A 13 -4.177 -4.260 0.309 1.00 0.00 H new