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 180:sc= 0 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.96 K(o=-2,f=-3.2!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 9 HIS : no HE2:sc= -0.129 K(o=-0.13,f=-1.6) USER MOD Single : A 13 SER OG : rot -94:sc= 0.468 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 6.000 -0.586 2.493 1.00 0.00 N ATOM 40 CA ASN A 5 6.265 -2.012 2.414 1.00 0.00 C ATOM 41 C ASN A 5 5.147 -2.696 1.643 1.00 0.00 C ATOM 42 O ASN A 5 3.973 -2.541 1.977 1.00 0.00 O ATOM 43 CB ASN A 5 6.383 -2.618 3.817 1.00 0.00 C ATOM 44 CG ASN A 5 7.727 -2.344 4.460 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.763 -2.772 3.961 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.716 -1.633 5.577 1.00 0.00 N ATOM 0 HA ASN A 5 7.210 -2.166 1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.593 -2.215 4.450 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.226 -3.695 3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.592 -1.422 6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.832 -1.296 5.958 1.00 0.00 H new ATOM 53 N PRO A 6 5.496 -3.448 0.588 1.00 0.00 N ATOM 54 CA PRO A 6 4.523 -4.146 -0.262 1.00 0.00 C ATOM 55 C PRO A 6 3.555 -5.030 0.521 1.00 0.00 C ATOM 56 O PRO A 6 2.353 -5.024 0.260 1.00 0.00 O ATOM 57 CB PRO A 6 5.394 -5.005 -1.194 1.00 0.00 C ATOM 58 CG PRO A 6 6.771 -4.963 -0.613 1.00 0.00 C ATOM 59 CD PRO A 6 6.871 -3.659 0.120 1.00 0.00 C ATOM 0 HA PRO A 6 3.883 -3.434 -0.784 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.022 -6.028 -1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.386 -4.612 -2.210 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.936 -5.803 0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.527 -5.030 -1.396 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.577 -3.713 0.948 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.205 -2.852 -0.532 1.00 0.00 H new ATOM 67 N VAL A 7 4.080 -5.784 1.480 1.00 0.00 N ATOM 68 CA VAL A 7 3.256 -6.674 2.291 1.00 0.00 C ATOM 69 C VAL A 7 2.237 -5.882 3.100 1.00 0.00 C ATOM 70 O VAL A 7 1.045 -6.193 3.097 1.00 0.00 O ATOM 71 CB VAL A 7 4.120 -7.522 3.249 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.259 -8.508 4.027 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.212 -8.252 2.481 1.00 0.00 C ATOM 0 H VAL A 7 5.072 -5.797 1.715 1.00 0.00 H new ATOM 0 HA VAL A 7 2.733 -7.341 1.606 1.00 0.00 H new ATOM 0 HB VAL A 7 4.594 -6.849 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.890 -9.094 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.519 -7.962 4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.750 -9.175 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.810 -8.844 3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.758 -8.910 1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.851 -7.526 1.979 1.00 0.00 H new ATOM 83 N CYS A 8 2.712 -4.848 3.778 1.00 0.00 N ATOM 84 CA CYS A 8 1.845 -4.003 4.589 1.00 0.00 C ATOM 85 C CYS A 8 0.852 -3.262 3.711 1.00 0.00 C ATOM 86 O CYS A 8 -0.305 -3.091 4.075 1.00 0.00 O ATOM 87 CB CYS A 8 2.667 -2.995 5.382 1.00 0.00 C ATOM 88 SG CYS A 8 1.774 -2.234 6.778 1.00 0.00 S ATOM 0 H CYS A 8 3.694 -4.573 3.783 1.00 0.00 H new ATOM 0 HA CYS A 8 1.303 -4.646 5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.560 -3.491 5.763 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.004 -2.207 4.708 1.00 0.00 H new ATOM 0 HG CYS A 8 2.557 -1.395 7.389 1.00 0.00 H new ATOM 93 N HIS A 9 1.322 -2.817 2.555 1.00 0.00 N ATOM 94 CA HIS A 9 0.485 -2.082 1.612 1.00 0.00 C ATOM 95 C HIS A 9 -0.710 -2.924 1.182 1.00 0.00 C ATOM 96 O HIS A 9 -1.821 -2.414 1.051 1.00 0.00 O ATOM 97 CB HIS A 9 1.285 -1.682 0.375 1.00 0.00 C ATOM 98 CG HIS A 9 0.663 -0.557 -0.398 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.640 -0.577 -0.848 1.00 0.00 N ATOM 100 CD2 HIS A 9 1.174 0.631 -0.794 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.903 0.548 -1.484 1.00 0.00 C ATOM 102 NE2 HIS A 9 0.181 1.301 -1.465 1.00 0.00 N ATOM 0 H HIS A 9 2.284 -2.952 2.244 1.00 0.00 H new ATOM 0 HA HIS A 9 0.130 -1.183 2.117 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.290 -1.391 0.680 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.388 -2.549 -0.278 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.299 -1.343 -0.710 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.178 0.987 -0.615 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.845 0.809 -1.943 1.00 0.00 H new ATOM 111 N LEU A 10 -0.466 -4.204 0.950 1.00 0.00 N ATOM 112 CA LEU A 10 -1.523 -5.118 0.528 1.00 0.00 C ATOM 113 C LEU A 10 -2.486 -5.395 1.678 1.00 0.00 C ATOM 114 O LEU A 10 -3.705 -5.332 1.510 1.00 0.00 O ATOM 115 CB LEU A 10 -0.924 -6.431 0.015 1.00 0.00 C ATOM 116 CG LEU A 10 -0.056 -6.305 -1.240 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.523 -7.657 -1.625 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.861 -5.723 -2.393 1.00 0.00 C ATOM 0 H LEU A 10 0.453 -4.636 1.046 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.077 -4.645 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.323 -6.873 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.737 -7.126 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 10 0.768 -5.626 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.137 -7.549 -2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.136 -8.036 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.288 -8.357 -1.825 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.226 -5.642 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.706 -6.376 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.228 -4.734 -2.118 1.00 0.00 H new ATOM 130 N GLU A 11 -1.925 -5.696 2.845 1.00 0.00 N ATOM 131 CA GLU A 11 -2.719 -5.983 4.034 1.00 0.00 C ATOM 132 C GLU A 11 -3.518 -4.753 4.458 1.00 0.00 C ATOM 133 O GLU A 11 -4.710 -4.830 4.749 1.00 0.00 O ATOM 134 CB GLU A 11 -1.798 -6.435 5.174 1.00 0.00 C ATOM 135 CG GLU A 11 -2.534 -6.860 6.437 1.00 0.00 C ATOM 136 CD GLU A 11 -1.592 -7.152 7.590 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.870 -6.222 8.021 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.576 -8.300 8.068 1.00 0.00 O ATOM 0 H GLU A 11 -0.917 -5.748 2.993 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.422 -6.783 3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.187 -7.268 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.116 -5.621 5.420 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.229 -6.073 6.731 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.129 -7.748 6.225 1.00 0.00 H new ATOM 145 N HIS A 12 -2.848 -3.612 4.484 1.00 0.00 N ATOM 146 CA HIS A 12 -3.476 -2.355 4.869 1.00 0.00 C ATOM 147 C HIS A 12 -3.876 -1.577 3.624 1.00 0.00 C ATOM 148 O HIS A 12 -3.665 -0.372 3.544 1.00 0.00 O ATOM 149 CB HIS A 12 -2.537 -1.490 5.736 1.00 0.00 C ATOM 150 CG HIS A 12 -1.941 -2.194 6.926 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.488 -1.534 8.052 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.702 -3.504 7.148 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.000 -2.418 8.909 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.123 -3.616 8.380 1.00 0.00 N ATOM 0 H HIS A 12 -1.861 -3.529 4.241 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.360 -2.593 5.461 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.726 -1.120 5.108 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.091 -0.620 6.088 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.928 -4.317 6.473 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.574 -2.194 9.876 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.832 -4.489 8.820 1.00 0.00 H new ATOM 163 N SER A 13 -4.443 -2.281 2.655 1.00 0.00 N ATOM 164 CA SER A 13 -4.867 -1.677 1.397 1.00 0.00 C ATOM 165 C SER A 13 -5.835 -0.517 1.620 1.00 0.00 C ATOM 166 O SER A 13 -5.675 0.556 1.038 1.00 0.00 O ATOM 167 CB SER A 13 -5.505 -2.750 0.518 1.00 0.00 C ATOM 168 OG SER A 13 -6.169 -3.718 1.316 1.00 0.00 O ATOM 0 H SER A 13 -4.622 -3.283 2.717 1.00 0.00 H new ATOM 0 HA SER A 13 -3.990 -1.265 0.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.214 -2.290 -0.171 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.739 -3.234 -0.089 1.00 0.00 H new ATOM 0 HG SER A 13 -5.567 -4.473 1.483 1.00 0.00 H new