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= -0.878 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.9 K(o=-2.8,f=-1.9!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -91:sc= 0.655 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.962 -0.565 2.591 1.00 0.00 N ATOM 40 CA ASN A 5 6.161 -2.005 2.491 1.00 0.00 C ATOM 41 C ASN A 5 5.091 -2.639 1.618 1.00 0.00 C ATOM 42 O ASN A 5 3.902 -2.408 1.826 1.00 0.00 O ATOM 43 CB ASN A 5 6.149 -2.647 3.881 1.00 0.00 C ATOM 44 CG ASN A 5 7.465 -2.476 4.612 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.487 -3.020 4.202 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.450 -1.718 5.698 1.00 0.00 N ATOM 0 HA ASN A 5 7.133 -2.179 2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.348 -2.206 4.474 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.926 -3.710 3.785 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.309 -1.568 6.227 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.580 -1.284 6.005 1.00 0.00 H new ATOM 53 N PRO A 6 5.497 -3.446 0.628 1.00 0.00 N ATOM 54 CA PRO A 6 4.564 -4.113 -0.289 1.00 0.00 C ATOM 55 C PRO A 6 3.545 -4.985 0.442 1.00 0.00 C ATOM 56 O PRO A 6 2.345 -4.900 0.183 1.00 0.00 O ATOM 57 CB PRO A 6 5.476 -4.981 -1.164 1.00 0.00 C ATOM 58 CG PRO A 6 6.821 -4.346 -1.067 1.00 0.00 C ATOM 59 CD PRO A 6 6.901 -3.762 0.314 1.00 0.00 C ATOM 0 HA PRO A 6 3.970 -3.392 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.499 -6.011 -0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.125 -5.007 -2.196 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.612 -5.079 -1.228 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.944 -3.573 -1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.323 -4.470 1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.529 -2.872 0.339 1.00 0.00 H new ATOM 67 N VAL A 7 4.029 -5.815 1.359 1.00 0.00 N ATOM 68 CA VAL A 7 3.161 -6.700 2.129 1.00 0.00 C ATOM 69 C VAL A 7 2.196 -5.892 2.989 1.00 0.00 C ATOM 70 O VAL A 7 0.993 -6.148 3.003 1.00 0.00 O ATOM 71 CB VAL A 7 3.979 -7.647 3.033 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.067 -8.602 3.788 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.004 -8.417 2.213 1.00 0.00 C ATOM 0 H VAL A 7 5.020 -5.894 1.588 1.00 0.00 H new ATOM 0 HA VAL A 7 2.597 -7.300 1.415 1.00 0.00 H new ATOM 0 HB VAL A 7 4.511 -7.040 3.766 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.668 -9.258 4.417 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.379 -8.031 4.412 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.499 -9.202 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.571 -9.079 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.492 -9.008 1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.684 -7.716 1.729 1.00 0.00 H new ATOM 83 N CYS A 8 2.739 -4.909 3.693 1.00 0.00 N ATOM 84 CA CYS A 8 1.942 -4.047 4.559 1.00 0.00 C ATOM 85 C CYS A 8 0.916 -3.273 3.734 1.00 0.00 C ATOM 86 O CYS A 8 -0.217 -3.066 4.165 1.00 0.00 O ATOM 87 CB CYS A 8 2.855 -3.081 5.317 1.00 0.00 C ATOM 88 SG CYS A 8 2.216 -2.542 6.939 1.00 0.00 S ATOM 0 H CYS A 8 3.734 -4.686 3.682 1.00 0.00 H new ATOM 0 HA CYS A 8 1.409 -4.666 5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.824 -3.558 5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.024 -2.200 4.697 1.00 0.00 H new ATOM 0 HG CYS A 8 3.067 -1.730 7.493 1.00 0.00 H new ATOM 93 N HIS A 9 1.329 -2.856 2.539 1.00 0.00 N ATOM 94 CA HIS A 9 0.464 -2.110 1.629 1.00 0.00 C ATOM 95 C HIS A 9 -0.769 -2.924 1.268 1.00 0.00 C ATOM 96 O HIS A 9 -1.876 -2.404 1.237 1.00 0.00 O ATOM 97 CB HIS A 9 1.219 -1.756 0.347 1.00 0.00 C ATOM 98 CG HIS A 9 0.499 -0.770 -0.525 1.00 0.00 C ATOM 99 ND1 HIS A 9 0.303 0.548 -0.170 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.087 -0.921 -1.737 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.374 1.162 -1.124 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.623 0.296 -2.087 1.00 0.00 N ATOM 0 H HIS A 9 2.267 -3.025 2.176 1.00 0.00 H new ATOM 0 HA HIS A 9 0.155 -1.196 2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.195 -1.349 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.398 -2.668 -0.222 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.126 -1.829 -2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.673 2.200 -1.117 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.130 0.496 -2.949 1.00 0.00 H new ATOM 111 N LEU A 10 -0.557 -4.199 0.982 1.00 0.00 N ATOM 112 CA LEU A 10 -1.650 -5.094 0.614 1.00 0.00 C ATOM 113 C LEU A 10 -2.523 -5.417 1.824 1.00 0.00 C ATOM 114 O LEU A 10 -3.751 -5.358 1.743 1.00 0.00 O ATOM 115 CB LEU A 10 -1.110 -6.389 -0.007 1.00 0.00 C ATOM 116 CG LEU A 10 -0.948 -6.377 -1.533 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.290 -6.141 -2.209 1.00 0.00 C ATOM 118 CD2 LEU A 10 0.059 -5.322 -1.970 1.00 0.00 C ATOM 0 H LEU A 10 0.362 -4.641 0.997 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.263 -4.581 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.141 -6.609 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.779 -7.206 0.263 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.569 -7.352 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.157 -6.136 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.982 -6.937 -1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.695 -5.181 -1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.153 -5.337 -3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.282 -4.338 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.028 -5.535 -1.519 1.00 0.00 H new ATOM 130 N GLU A 11 -1.881 -5.749 2.939 1.00 0.00 N ATOM 131 CA GLU A 11 -2.586 -6.079 4.175 1.00 0.00 C ATOM 132 C GLU A 11 -3.436 -4.899 4.640 1.00 0.00 C ATOM 133 O GLU A 11 -4.576 -5.056 5.076 1.00 0.00 O ATOM 134 CB GLU A 11 -1.580 -6.454 5.269 1.00 0.00 C ATOM 135 CG GLU A 11 -2.222 -6.919 6.566 1.00 0.00 C ATOM 136 CD GLU A 11 -1.204 -7.204 7.654 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.456 -6.272 8.028 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.158 -8.346 8.141 1.00 0.00 O ATOM 0 H GLU A 11 -0.865 -5.797 3.013 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.242 -6.928 3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.929 -7.244 4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.947 -5.591 5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.918 -6.156 6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.806 -7.820 6.375 1.00 0.00 H new ATOM 145 N HIS A 12 -2.864 -3.714 4.542 1.00 0.00 N ATOM 146 CA HIS A 12 -3.542 -2.496 4.949 1.00 0.00 C ATOM 147 C HIS A 12 -3.865 -1.650 3.726 1.00 0.00 C ATOM 148 O HIS A 12 -3.620 -0.444 3.703 1.00 0.00 O ATOM 149 CB HIS A 12 -2.668 -1.722 5.939 1.00 0.00 C ATOM 150 CG HIS A 12 -2.248 -2.556 7.112 1.00 0.00 C ATOM 151 ND1 HIS A 12 -3.094 -2.884 8.147 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.084 -3.189 7.369 1.00 0.00 C ATOM 153 CE1 HIS A 12 -2.464 -3.685 8.985 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.240 -3.892 8.538 1.00 0.00 N ATOM 0 H HIS A 12 -1.922 -3.568 4.180 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.479 -2.749 5.445 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.781 -1.353 5.424 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.215 -0.849 6.296 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.190 -3.150 6.764 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.882 -4.103 9.889 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.531 -4.474 8.984 1.00 0.00 H new ATOM 163 N SER A 13 -4.409 -2.311 2.711 1.00 0.00 N ATOM 164 CA SER A 13 -4.774 -1.669 1.456 1.00 0.00 C ATOM 165 C SER A 13 -5.768 -0.535 1.672 1.00 0.00 C ATOM 166 O SER A 13 -5.650 0.524 1.064 1.00 0.00 O ATOM 167 CB SER A 13 -5.351 -2.716 0.507 1.00 0.00 C ATOM 168 OG SER A 13 -6.074 -3.700 1.229 1.00 0.00 O ATOM 0 H SER A 13 -4.610 -3.311 2.736 1.00 0.00 H new ATOM 0 HA SER A 13 -3.878 -1.230 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.007 -2.235 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.545 -3.188 -0.055 1.00 0.00 H new ATOM 0 HG SER A 13 -5.474 -4.438 1.466 1.00 0.00 H new