USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 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 :FLIP no HD1:sc= -1.74 F(o=-2.6,f=-1.7) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.233 K(o=-0.23,f=-1.5) USER MOD Single : A 13 SER OG : rot 72:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.970 -0.503 2.548 1.00 0.00 N ATOM 40 CA ASN A 5 6.206 -1.937 2.503 1.00 0.00 C ATOM 41 C ASN A 5 5.123 -2.620 1.683 1.00 0.00 C ATOM 42 O ASN A 5 3.940 -2.478 1.976 1.00 0.00 O ATOM 43 CB ASN A 5 6.244 -2.523 3.916 1.00 0.00 C ATOM 44 CG ASN A 5 7.596 -2.353 4.578 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.575 -2.979 4.178 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.663 -1.498 5.586 1.00 0.00 N ATOM 0 HA ASN A 5 7.173 -2.112 2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.481 -2.041 4.527 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.995 -3.583 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.551 -1.339 6.062 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.826 -0.998 5.887 1.00 0.00 H new ATOM 53 N PRO A 6 5.513 -3.362 0.639 1.00 0.00 N ATOM 54 CA PRO A 6 4.567 -4.057 -0.240 1.00 0.00 C ATOM 55 C PRO A 6 3.619 -4.984 0.518 1.00 0.00 C ATOM 56 O PRO A 6 2.415 -4.989 0.268 1.00 0.00 O ATOM 57 CB PRO A 6 5.472 -4.867 -1.173 1.00 0.00 C ATOM 58 CG PRO A 6 6.772 -4.139 -1.164 1.00 0.00 C ATOM 59 CD PRO A 6 6.911 -3.564 0.217 1.00 0.00 C ATOM 0 HA PRO A 6 3.914 -3.354 -0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.589 -5.892 -0.820 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.056 -4.922 -2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.598 -4.812 -1.392 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.784 -3.352 -1.918 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.439 -4.244 0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.469 -2.628 0.209 1.00 0.00 H new ATOM 67 N VAL A 7 4.167 -5.762 1.444 1.00 0.00 N ATOM 68 CA VAL A 7 3.368 -6.696 2.232 1.00 0.00 C ATOM 69 C VAL A 7 2.362 -5.955 3.108 1.00 0.00 C ATOM 70 O VAL A 7 1.175 -6.281 3.120 1.00 0.00 O ATOM 71 CB VAL A 7 4.263 -7.583 3.125 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.428 -8.602 3.890 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.329 -8.280 2.291 1.00 0.00 C ATOM 0 H VAL A 7 5.162 -5.765 1.669 1.00 0.00 H new ATOM 0 HA VAL A 7 2.830 -7.330 1.527 1.00 0.00 H new ATOM 0 HB VAL A 7 4.760 -6.940 3.851 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.081 -9.215 4.512 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.709 -8.082 4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.896 -9.240 3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.949 -8.900 2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.850 -8.906 1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.952 -7.533 1.799 1.00 0.00 H new ATOM 83 N CYS A 8 2.847 -4.954 3.828 1.00 0.00 N ATOM 84 CA CYS A 8 1.996 -4.159 4.708 1.00 0.00 C ATOM 85 C CYS A 8 0.953 -3.405 3.891 1.00 0.00 C ATOM 86 O CYS A 8 -0.201 -3.287 4.296 1.00 0.00 O ATOM 87 CB CYS A 8 2.840 -3.171 5.513 1.00 0.00 C ATOM 88 SG CYS A 8 2.090 -2.621 7.085 1.00 0.00 S ATOM 0 H CYS A 8 3.827 -4.671 3.822 1.00 0.00 H new ATOM 0 HA CYS A 8 1.487 -4.832 5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.804 -3.631 5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.036 -2.295 4.895 1.00 0.00 H new ATOM 0 HG CYS A 8 2.892 -1.790 7.681 1.00 0.00 H new ATOM 93 N HIS A 9 1.374 -2.896 2.739 1.00 0.00 N ATOM 94 CA HIS A 9 0.489 -2.147 1.853 1.00 0.00 C ATOM 95 C HIS A 9 -0.671 -3.014 1.387 1.00 0.00 C ATOM 96 O HIS A 9 -1.805 -2.553 1.329 1.00 0.00 O ATOM 97 CB HIS A 9 1.249 -1.637 0.629 1.00 0.00 C ATOM 98 CG HIS A 9 0.548 -0.523 -0.093 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.752 -0.614 -0.554 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.975 0.715 -0.435 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.087 0.516 -1.146 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.058 1.340 -1.088 1.00 0.00 N ATOM 0 H HIS A 9 2.329 -2.989 2.394 1.00 0.00 H new ATOM 0 HA HIS A 9 0.103 -1.299 2.419 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.235 -1.292 0.941 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.405 -2.465 -0.062 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.358 -1.428 -0.452 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.949 1.134 -0.232 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.042 0.731 -1.601 1.00 0.00 H new ATOM 111 N LEU A 10 -0.371 -4.259 1.041 1.00 0.00 N ATOM 112 CA LEU A 10 -1.393 -5.188 0.570 1.00 0.00 C ATOM 113 C LEU A 10 -2.420 -5.456 1.663 1.00 0.00 C ATOM 114 O LEU A 10 -3.627 -5.406 1.421 1.00 0.00 O ATOM 115 CB LEU A 10 -0.761 -6.507 0.115 1.00 0.00 C ATOM 116 CG LEU A 10 0.125 -6.413 -1.129 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.746 -7.765 -1.443 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.676 -5.904 -2.319 1.00 0.00 C ATOM 0 H LEU A 10 0.570 -4.650 1.077 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.896 -4.729 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.166 -6.908 0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.558 -7.224 -0.080 1.00 0.00 H new ATOM 0 HG LEU A 10 0.927 -5.703 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.373 -7.680 -2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.354 -8.091 -0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.043 -8.495 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.029 -5.844 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.499 -6.588 -2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.074 -4.915 -2.093 1.00 0.00 H new ATOM 130 N GLU A 11 -1.933 -5.731 2.864 1.00 0.00 N ATOM 131 CA GLU A 11 -2.803 -5.999 3.999 1.00 0.00 C ATOM 132 C GLU A 11 -3.575 -4.741 4.395 1.00 0.00 C ATOM 133 O GLU A 11 -4.776 -4.782 4.652 1.00 0.00 O ATOM 134 CB GLU A 11 -1.973 -6.497 5.188 1.00 0.00 C ATOM 135 CG GLU A 11 -2.806 -6.859 6.409 1.00 0.00 C ATOM 136 CD GLU A 11 -2.018 -6.771 7.705 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.824 -6.401 7.658 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.602 -7.029 8.773 1.00 0.00 O ATOM 0 H GLU A 11 -0.937 -5.774 3.078 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.519 -6.769 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.400 -7.371 4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.254 -5.726 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.667 -6.193 6.466 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.193 -7.871 6.292 1.00 0.00 H new ATOM 145 N HIS A 12 -2.869 -3.621 4.452 1.00 0.00 N ATOM 146 CA HIS A 12 -3.475 -2.351 4.836 1.00 0.00 C ATOM 147 C HIS A 12 -3.850 -1.528 3.607 1.00 0.00 C ATOM 148 O HIS A 12 -3.615 -0.321 3.572 1.00 0.00 O ATOM 149 CB HIS A 12 -2.531 -1.526 5.737 1.00 0.00 C ATOM 150 CG HIS A 12 -1.997 -2.260 6.938 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.775 -3.574 7.144 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.590 -1.627 8.096 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.254 -3.718 8.398 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -1.148 -2.532 8.957 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.874 -3.564 4.237 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.379 -2.586 5.398 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.689 -1.181 5.137 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.063 -0.638 6.079 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.626 -0.562 8.272 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.974 -4.655 8.857 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.788 -2.342 9.892 1.00 0.00 H new ATOM 163 N SER A 13 -4.432 -2.179 2.606 1.00 0.00 N ATOM 164 CA SER A 13 -4.834 -1.492 1.380 1.00 0.00 C ATOM 165 C SER A 13 -5.875 -0.415 1.671 1.00 0.00 C ATOM 166 O SER A 13 -5.854 0.657 1.067 1.00 0.00 O ATOM 167 CB SER A 13 -5.373 -2.490 0.354 1.00 0.00 C ATOM 168 OG SER A 13 -4.339 -3.333 -0.125 1.00 0.00 O ATOM 0 H SER A 13 -4.636 -3.178 2.617 1.00 0.00 H new ATOM 0 HA SER A 13 -3.951 -1.008 0.963 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.159 -3.094 0.807 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.824 -1.952 -0.480 1.00 0.00 H new ATOM 0 HG SER A 13 -4.083 -3.968 0.577 1.00 0.00 H new