USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 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= -0.287 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -0.969 K(o=-1.3,f=0.54) USER MOD Single : A 5 ASN : amide:sc= -1.45! K(o=-1.5!,f=-0.014) USER MOD Single : A 9 HIS : no HD1:sc= -0.0552 X(o=-0.055,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.720 -0.494 2.413 1.00 0.00 N ATOM 40 CA ASN A 5 6.074 -1.905 2.500 1.00 0.00 C ATOM 41 C ASN A 5 5.078 -2.704 1.680 1.00 0.00 C ATOM 42 O ASN A 5 3.882 -2.581 1.887 1.00 0.00 O ATOM 43 CB ASN A 5 6.071 -2.391 3.954 1.00 0.00 C ATOM 44 CG ASN A 5 7.218 -1.836 4.782 1.00 0.00 C ATOM 45 OD1 ASN A 5 7.297 -2.079 5.984 1.00 0.00 O ATOM 46 ND2 ASN A 5 8.119 -1.096 4.151 1.00 0.00 N ATOM 0 HA ASN A 5 7.082 -2.044 2.110 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.127 -2.109 4.421 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.119 -3.480 3.965 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.910 -0.708 4.665 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.021 -0.915 3.152 1.00 0.00 H new ATOM 53 N PRO A 6 5.546 -3.509 0.718 1.00 0.00 N ATOM 54 CA PRO A 6 4.661 -4.296 -0.156 1.00 0.00 C ATOM 55 C PRO A 6 3.638 -5.144 0.602 1.00 0.00 C ATOM 56 O PRO A 6 2.445 -5.089 0.309 1.00 0.00 O ATOM 57 CB PRO A 6 5.633 -5.190 -0.929 1.00 0.00 C ATOM 58 CG PRO A 6 6.919 -4.436 -0.932 1.00 0.00 C ATOM 59 CD PRO A 6 6.968 -3.692 0.374 1.00 0.00 C ATOM 0 HA PRO A 6 4.051 -3.647 -0.784 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.745 -6.162 -0.448 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.280 -5.375 -1.943 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.768 -5.113 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.965 -3.747 -1.775 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.497 -4.260 1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.483 -2.737 0.273 1.00 0.00 H new ATOM 67 N VAL A 7 4.103 -5.923 1.571 1.00 0.00 N ATOM 68 CA VAL A 7 3.215 -6.777 2.355 1.00 0.00 C ATOM 69 C VAL A 7 2.237 -5.943 3.175 1.00 0.00 C ATOM 70 O VAL A 7 1.033 -6.198 3.180 1.00 0.00 O ATOM 71 CB VAL A 7 4.009 -7.698 3.305 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.067 -8.530 4.167 1.00 0.00 C ATOM 73 CG2 VAL A 7 4.949 -8.596 2.515 1.00 0.00 C ATOM 0 H VAL A 7 5.087 -5.982 1.833 1.00 0.00 H new ATOM 0 HA VAL A 7 2.662 -7.392 1.646 1.00 0.00 H new ATOM 0 HB VAL A 7 4.607 -7.071 3.967 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.650 -9.171 4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.440 -7.868 4.764 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.437 -9.147 3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.501 -9.239 3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.371 -9.212 1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.650 -7.982 1.950 1.00 0.00 H new ATOM 83 N CYS A 8 2.770 -4.951 3.867 1.00 0.00 N ATOM 84 CA CYS A 8 1.962 -4.074 4.703 1.00 0.00 C ATOM 85 C CYS A 8 0.964 -3.287 3.854 1.00 0.00 C ATOM 86 O CYS A 8 -0.172 -3.065 4.264 1.00 0.00 O ATOM 87 CB CYS A 8 2.867 -3.126 5.490 1.00 0.00 C ATOM 88 SG CYS A 8 2.222 -2.657 7.129 1.00 0.00 S ATOM 0 H CYS A 8 3.766 -4.730 3.867 1.00 0.00 H new ATOM 0 HA CYS A 8 1.396 -4.684 5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.842 -3.596 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.024 -2.222 4.902 1.00 0.00 H new ATOM 0 HG CYS A 8 3.063 -1.856 7.713 1.00 0.00 H new ATOM 93 N HIS A 9 1.403 -2.870 2.672 1.00 0.00 N ATOM 94 CA HIS A 9 0.566 -2.106 1.752 1.00 0.00 C ATOM 95 C HIS A 9 -0.605 -2.945 1.266 1.00 0.00 C ATOM 96 O HIS A 9 -1.714 -2.446 1.126 1.00 0.00 O ATOM 97 CB HIS A 9 1.380 -1.638 0.541 1.00 0.00 C ATOM 98 CG HIS A 9 0.803 -0.437 -0.153 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.421 0.187 -1.215 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.341 0.255 0.071 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.684 1.208 -1.613 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.391 1.271 -0.851 1.00 0.00 N ATOM 0 H HIS A 9 2.345 -3.051 2.325 1.00 0.00 H new ATOM 0 HA HIS A 9 0.189 -1.238 2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.394 -1.406 0.865 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.454 -2.458 -0.174 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.077 0.046 0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.921 1.879 -2.426 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.137 1.962 -0.933 1.00 0.00 H new ATOM 111 N LEU A 10 -0.340 -4.214 0.991 1.00 0.00 N ATOM 112 CA LEU A 10 -1.368 -5.124 0.504 1.00 0.00 C ATOM 113 C LEU A 10 -2.428 -5.370 1.575 1.00 0.00 C ATOM 114 O LEU A 10 -3.627 -5.281 1.308 1.00 0.00 O ATOM 115 CB LEU A 10 -0.737 -6.452 0.072 1.00 0.00 C ATOM 116 CG LEU A 10 -1.708 -7.471 -0.530 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.320 -6.936 -1.815 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.996 -8.792 -0.786 1.00 0.00 C ATOM 0 H LEU A 10 0.581 -4.638 1.097 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.852 -4.663 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.045 -6.244 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.252 -6.904 0.937 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.513 -7.643 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.007 -7.676 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.863 -6.015 -1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.530 -6.733 -2.538 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.699 -9.507 -1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.172 -8.632 -1.481 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.607 -9.184 0.154 1.00 0.00 H new ATOM 130 N GLU A 11 -1.974 -5.682 2.782 1.00 0.00 N ATOM 131 CA GLU A 11 -2.873 -5.949 3.899 1.00 0.00 C ATOM 132 C GLU A 11 -3.614 -4.676 4.303 1.00 0.00 C ATOM 133 O GLU A 11 -4.844 -4.636 4.351 1.00 0.00 O ATOM 134 CB GLU A 11 -2.060 -6.508 5.078 1.00 0.00 C ATOM 135 CG GLU A 11 -2.879 -7.267 6.116 1.00 0.00 C ATOM 136 CD GLU A 11 -3.441 -6.386 7.216 1.00 0.00 C ATOM 137 OE1 GLU A 11 -3.265 -5.159 7.143 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.048 -6.925 8.160 1.00 0.00 O ATOM 0 H GLU A 11 -0.984 -5.757 3.014 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.618 -6.686 3.599 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.289 -7.172 4.687 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.548 -5.682 5.572 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.702 -7.776 5.614 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.254 -8.039 6.565 1.00 0.00 H new ATOM 145 N HIS A 12 -2.850 -3.633 4.578 1.00 0.00 N ATOM 146 CA HIS A 12 -3.407 -2.347 4.979 1.00 0.00 C ATOM 147 C HIS A 12 -3.680 -1.475 3.759 1.00 0.00 C ATOM 148 O HIS A 12 -3.451 -0.265 3.786 1.00 0.00 O ATOM 149 CB HIS A 12 -2.438 -1.632 5.929 1.00 0.00 C ATOM 150 CG HIS A 12 -2.160 -2.390 7.193 1.00 0.00 C ATOM 151 ND1 HIS A 12 -3.004 -2.381 8.280 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.135 -3.209 7.526 1.00 0.00 C ATOM 153 CE1 HIS A 12 -2.508 -3.156 9.226 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.372 -3.676 8.798 1.00 0.00 N ATOM 0 H HIS A 12 -1.831 -3.650 4.531 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.351 -2.523 5.495 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.497 -1.455 5.408 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.849 -0.655 6.185 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.285 -3.452 6.905 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.957 -3.336 10.192 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.773 -4.315 9.321 1.00 0.00 H new ATOM 163 N SER A 13 -4.161 -2.097 2.691 1.00 0.00 N ATOM 164 CA SER A 13 -4.453 -1.390 1.451 1.00 0.00 C ATOM 165 C SER A 13 -5.550 -0.352 1.656 1.00 0.00 C ATOM 166 O SER A 13 -5.444 0.774 1.180 1.00 0.00 O ATOM 167 CB SER A 13 -4.859 -2.387 0.361 1.00 0.00 C ATOM 168 OG SER A 13 -4.925 -1.763 -0.910 1.00 0.00 O ATOM 0 H SER A 13 -4.358 -3.097 2.659 1.00 0.00 H new ATOM 0 HA SER A 13 -3.550 -0.866 1.136 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.141 -3.206 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.828 -2.822 0.606 1.00 0.00 H new ATOM 0 HG SER A 13 -5.185 -2.424 -1.586 1.00 0.00 H new