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 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-0.15) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0751 X(o=-0.075,f=0.00013) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.969 -0.533 2.507 1.00 0.00 N ATOM 40 CA ASN A 5 6.222 -1.966 2.467 1.00 0.00 C ATOM 41 C ASN A 5 5.133 -2.664 1.671 1.00 0.00 C ATOM 42 O ASN A 5 3.954 -2.516 1.971 1.00 0.00 O ATOM 43 CB ASN A 5 6.288 -2.541 3.884 1.00 0.00 C ATOM 44 CG ASN A 5 7.653 -2.368 4.518 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.619 -3.010 4.116 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.745 -1.488 5.502 1.00 0.00 N ATOM 0 HA ASN A 5 7.183 -2.135 1.981 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.538 -2.053 4.506 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.037 -3.601 3.854 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.643 -1.323 5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.918 -0.975 5.806 1.00 0.00 H new ATOM 53 N PRO A 6 5.513 -3.423 0.635 1.00 0.00 N ATOM 54 CA PRO A 6 4.558 -4.133 -0.225 1.00 0.00 C ATOM 55 C PRO A 6 3.594 -5.028 0.552 1.00 0.00 C ATOM 56 O PRO A 6 2.391 -5.017 0.299 1.00 0.00 O ATOM 57 CB PRO A 6 5.457 -4.979 -1.131 1.00 0.00 C ATOM 58 CG PRO A 6 6.760 -4.260 -1.153 1.00 0.00 C ATOM 59 CD PRO A 6 6.907 -3.632 0.204 1.00 0.00 C ATOM 0 HA PRO A 6 3.913 -3.436 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.570 -5.991 -0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.037 -5.068 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.582 -4.947 -1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.775 -3.503 -1.937 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.447 -4.283 0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.458 -2.693 0.155 1.00 0.00 H new ATOM 67 N VAL A 7 4.126 -5.799 1.494 1.00 0.00 N ATOM 68 CA VAL A 7 3.309 -6.704 2.297 1.00 0.00 C ATOM 69 C VAL A 7 2.311 -5.934 3.154 1.00 0.00 C ATOM 70 O VAL A 7 1.119 -6.239 3.169 1.00 0.00 O ATOM 71 CB VAL A 7 4.186 -7.586 3.212 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.328 -8.544 4.027 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.215 -8.350 2.392 1.00 0.00 C ATOM 0 H VAL A 7 5.120 -5.816 1.721 1.00 0.00 H new ATOM 0 HA VAL A 7 2.765 -7.342 1.601 1.00 0.00 H new ATOM 0 HB VAL A 7 4.716 -6.934 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.969 -9.154 4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.636 -7.975 4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.764 -9.190 3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.823 -8.966 3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.704 -8.988 1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.855 -7.644 1.863 1.00 0.00 H new ATOM 83 N CYS A 8 2.808 -4.932 3.862 1.00 0.00 N ATOM 84 CA CYS A 8 1.964 -4.116 4.726 1.00 0.00 C ATOM 85 C CYS A 8 0.958 -3.328 3.896 1.00 0.00 C ATOM 86 O CYS A 8 -0.189 -3.157 4.295 1.00 0.00 O ATOM 87 CB CYS A 8 2.822 -3.162 5.554 1.00 0.00 C ATOM 88 SG CYS A 8 2.064 -2.631 7.128 1.00 0.00 S ATOM 0 H CYS A 8 3.792 -4.663 3.857 1.00 0.00 H new ATOM 0 HA CYS A 8 1.419 -4.776 5.401 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.775 -3.645 5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.041 -2.278 4.955 1.00 0.00 H new ATOM 0 HG CYS A 8 2.874 -1.827 7.750 1.00 0.00 H new ATOM 93 N HIS A 9 1.407 -2.852 2.741 1.00 0.00 N ATOM 94 CA HIS A 9 0.567 -2.074 1.834 1.00 0.00 C ATOM 95 C HIS A 9 -0.621 -2.899 1.356 1.00 0.00 C ATOM 96 O HIS A 9 -1.739 -2.403 1.299 1.00 0.00 O ATOM 97 CB HIS A 9 1.387 -1.604 0.630 1.00 0.00 C ATOM 98 CG HIS A 9 0.765 -0.477 -0.144 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.439 0.211 -1.132 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.471 0.079 -0.083 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.647 1.136 -1.643 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.517 1.077 -1.024 1.00 0.00 N ATOM 0 H HIS A 9 2.360 -2.993 2.406 1.00 0.00 H new ATOM 0 HA HIS A 9 0.193 -1.206 2.377 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.372 -1.290 0.977 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.540 -2.449 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.271 -0.210 0.583 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.908 1.824 -2.434 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.320 1.676 -1.214 1.00 0.00 H new ATOM 111 N LEU A 10 -0.364 -4.152 1.009 1.00 0.00 N ATOM 112 CA LEU A 10 -1.421 -5.044 0.535 1.00 0.00 C ATOM 113 C LEU A 10 -2.450 -5.285 1.633 1.00 0.00 C ATOM 114 O LEU A 10 -3.653 -5.152 1.408 1.00 0.00 O ATOM 115 CB LEU A 10 -0.834 -6.379 0.066 1.00 0.00 C ATOM 116 CG LEU A 10 0.057 -6.302 -1.175 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.623 -7.673 -1.511 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.719 -5.742 -2.359 1.00 0.00 C ATOM 0 H LEU A 10 0.563 -4.576 1.045 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.914 -4.564 -0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.254 -6.809 0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.655 -7.066 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 10 0.887 -5.629 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.254 -7.599 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.216 -8.037 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.195 -8.367 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.068 -5.695 -3.232 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.569 -6.389 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.076 -4.741 -2.119 1.00 0.00 H new ATOM 130 N GLU A 11 -1.963 -5.627 2.819 1.00 0.00 N ATOM 131 CA GLU A 11 -2.827 -5.881 3.967 1.00 0.00 C ATOM 132 C GLU A 11 -3.573 -4.609 4.369 1.00 0.00 C ATOM 133 O GLU A 11 -4.787 -4.607 4.564 1.00 0.00 O ATOM 134 CB GLU A 11 -1.982 -6.391 5.141 1.00 0.00 C ATOM 135 CG GLU A 11 -2.772 -6.652 6.417 1.00 0.00 C ATOM 136 CD GLU A 11 -3.681 -7.861 6.316 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.575 -7.864 5.449 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.495 -8.802 7.114 1.00 0.00 O ATOM 0 H GLU A 11 -0.967 -5.736 3.013 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.563 -6.638 3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.484 -7.313 4.841 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.201 -5.662 5.354 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.077 -6.795 7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.371 -5.773 6.653 1.00 0.00 H new ATOM 145 N HIS A 12 -2.834 -3.519 4.482 1.00 0.00 N ATOM 146 CA HIS A 12 -3.418 -2.238 4.857 1.00 0.00 C ATOM 147 C HIS A 12 -3.806 -1.443 3.618 1.00 0.00 C ATOM 148 O HIS A 12 -3.647 -0.224 3.580 1.00 0.00 O ATOM 149 CB HIS A 12 -2.449 -1.407 5.718 1.00 0.00 C ATOM 150 CG HIS A 12 -1.980 -2.085 6.976 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.604 -1.390 8.107 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.798 -3.394 7.271 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.217 -2.241 9.039 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.326 -3.463 8.558 1.00 0.00 N ATOM 0 H HIS A 12 -1.827 -3.493 4.320 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.310 -2.448 5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.578 -1.150 5.114 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.937 -0.470 5.988 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.989 -4.230 6.614 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.870 -1.980 10.028 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.097 -4.321 9.060 1.00 0.00 H new ATOM 163 N SER A 13 -4.314 -2.138 2.607 1.00 0.00 N ATOM 164 CA SER A 13 -4.725 -1.499 1.362 1.00 0.00 C ATOM 165 C SER A 13 -5.849 -0.506 1.631 1.00 0.00 C ATOM 166 O SER A 13 -5.927 0.553 1.013 1.00 0.00 O ATOM 167 CB SER A 13 -5.171 -2.558 0.350 1.00 0.00 C ATOM 168 OG SER A 13 -5.389 -1.993 -0.932 1.00 0.00 O ATOM 0 H SER A 13 -4.452 -3.149 2.625 1.00 0.00 H new ATOM 0 HA SER A 13 -3.877 -0.957 0.943 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.413 -3.338 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.087 -3.034 0.700 1.00 0.00 H new ATOM 0 HG SER A 13 -5.671 -2.695 -1.555 1.00 0.00 H new