USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 hydrogens (2 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 9 HIS : no HD1:sc= -2.74 K(o=-2.6,f=-4.6) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.0945 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.0385 (180deg=-0.0473) USER MOD Single : A 4 SER OG : rot -37:sc= 0.149 USER MOD Single : A 5 ASN : amide:sc= -0.601 X(o=-0.6,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.65! C(o=-5.7!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0654 K(o=-0.065,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.093 6.322 1.886 1.00 0.00 N ATOM 2 CA GLY A 1 -5.248 5.881 0.752 1.00 0.00 C ATOM 3 C GLY A 1 -4.615 4.564 1.052 1.00 0.00 C ATOM 4 O GLY A 1 -5.026 3.870 1.960 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.566 7.215 1.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.809 5.595 2.088 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.498 6.466 2.727 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.853 5.803 -0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.476 6.625 0.555 1.00 0.00 H new ATOM 10 N CYS A 2 -3.614 4.237 0.272 1.00 0.00 N ATOM 11 CA CYS A 2 -2.863 2.953 0.429 1.00 0.00 C ATOM 12 C CYS A 2 -2.371 2.732 1.859 1.00 0.00 C ATOM 13 O CYS A 2 -2.337 1.642 2.394 1.00 0.00 O ATOM 14 CB CYS A 2 -1.672 2.973 -0.498 1.00 0.00 C ATOM 15 SG CYS A 2 -0.833 1.394 -0.775 1.00 0.00 S ATOM 0 H CYS A 2 -3.277 4.826 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.545 2.138 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.999 3.359 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.944 3.681 -0.102 1.00 0.00 H new ATOM 20 N CYS A 3 -1.979 3.824 2.436 1.00 0.00 N ATOM 21 CA CYS A 3 -1.478 3.786 3.822 1.00 0.00 C ATOM 22 C CYS A 3 -2.600 3.620 4.832 1.00 0.00 C ATOM 23 O CYS A 3 -2.396 3.061 5.891 1.00 0.00 O ATOM 24 CB CYS A 3 -0.692 5.098 4.096 1.00 0.00 C ATOM 25 SG CYS A 3 -0.972 6.068 5.605 1.00 0.00 S ATOM 0 H CYS A 3 -1.985 4.747 2.001 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.826 2.920 3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.368 4.844 4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.878 5.762 3.252 1.00 0.00 H new ATOM 30 N SER A 4 -3.765 4.076 4.460 1.00 0.00 N ATOM 31 CA SER A 4 -4.927 3.987 5.364 1.00 0.00 C ATOM 32 C SER A 4 -5.750 2.754 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.745 2.438 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.764 5.269 5.210 1.00 0.00 C ATOM 35 OG SER A 4 -6.574 5.294 6.376 1.00 0.00 O ATOM 0 H SER A 4 -3.955 4.510 3.557 1.00 0.00 H new ATOM 0 HA SER A 4 -4.602 3.895 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.130 6.154 5.145 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.370 5.244 4.304 1.00 0.00 H new ATOM 0 HG SER A 4 -6.853 4.382 6.600 1.00 0.00 H new ATOM 41 N ASN A 5 -5.265 2.104 3.993 1.00 0.00 N ATOM 42 CA ASN A 5 -5.884 0.864 3.459 1.00 0.00 C ATOM 43 C ASN A 5 -5.431 -0.261 4.375 1.00 0.00 C ATOM 44 O ASN A 5 -4.601 -0.039 5.227 1.00 0.00 O ATOM 45 CB ASN A 5 -5.374 0.689 2.053 1.00 0.00 C ATOM 46 CG ASN A 5 -6.258 1.332 0.987 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.047 2.223 1.229 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.134 0.876 -0.229 1.00 0.00 N ATOM 0 H ASN A 5 -4.428 2.397 3.489 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.973 0.886 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.373 1.115 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.283 -0.376 1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.701 1.268 -0.981 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.470 0.128 -0.428 1.00 0.00 H new ATOM 55 N PRO A 6 -5.987 -1.429 4.229 1.00 0.00 N ATOM 56 CA PRO A 6 -5.563 -2.598 4.994 1.00 0.00 C ATOM 57 C PRO A 6 -4.436 -3.338 4.333 1.00 0.00 C ATOM 58 O PRO A 6 -3.353 -3.449 4.868 1.00 0.00 O ATOM 59 CB PRO A 6 -6.749 -3.458 5.133 1.00 0.00 C ATOM 60 CG PRO A 6 -7.596 -3.072 3.954 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.742 3.350 1.00 0.00 C ATOM 0 HA PRO A 6 -5.177 -2.289 5.965 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.484 -4.515 5.109 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.267 -3.280 6.076 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.558 -3.857 3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.637 -2.977 4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.797 -1.851 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.877 -0.971 3.374 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.808 3.169 1.00 0.00 N ATOM 70 CA VAL A 7 -3.840 -4.583 2.328 1.00 0.00 C ATOM 71 C VAL A 7 -2.704 -3.750 1.814 1.00 0.00 C ATOM 72 O VAL A 7 -1.561 -4.158 1.807 1.00 0.00 O ATOM 73 CB VAL A 7 -4.585 -5.171 1.129 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.643 -6.052 0.268 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.699 -6.011 1.678 1.00 0.00 C ATOM 0 H VAL A 7 -5.703 -3.680 2.756 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.428 -5.369 2.960 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.962 -4.373 0.490 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.197 -6.458 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.813 -5.447 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.255 -6.871 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.261 -6.453 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.284 -6.803 2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.363 -5.388 2.277 1.00 0.00 H new ATOM 85 N CYS A 8 -3.094 -2.585 1.398 1.00 0.00 N ATOM 86 CA CYS A 8 -2.112 -1.631 0.851 1.00 0.00 C ATOM 87 C CYS A 8 -1.263 -1.103 2.001 1.00 0.00 C ATOM 88 O CYS A 8 -0.177 -0.609 1.773 1.00 0.00 O ATOM 89 CB CYS A 8 -2.919 -0.568 0.167 1.00 0.00 C ATOM 90 SG CYS A 8 -2.290 0.134 -1.380 1.00 0.00 S ATOM 0 H CYS A 8 -4.059 -2.254 1.415 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.418 -2.069 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.908 -0.980 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.053 0.252 0.873 1.00 0.00 H new ATOM 95 N HIS A 9 -1.785 -1.221 3.201 1.00 0.00 N ATOM 96 CA HIS A 9 -1.010 -0.736 4.388 1.00 0.00 C ATOM 97 C HIS A 9 -0.160 -1.894 4.894 1.00 0.00 C ATOM 98 O HIS A 9 0.867 -1.704 5.510 1.00 0.00 O ATOM 99 CB HIS A 9 -1.981 -0.318 5.428 1.00 0.00 C ATOM 100 CG HIS A 9 -1.337 -0.010 6.788 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.114 0.356 6.985 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.886 -0.057 8.057 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.092 0.524 8.254 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.984 0.279 8.957 1.00 0.00 N ATOM 0 H HIS A 9 -2.699 -1.625 3.407 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.366 0.106 4.135 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.514 0.567 5.080 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.723 -1.106 5.558 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.907 -0.330 8.278 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.037 0.829 8.679 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.098 0.335 9.969 1.00 0.00 H new ATOM 112 N LEU A 10 -0.636 -3.075 4.605 1.00 0.00 N ATOM 113 CA LEU A 10 0.030 -4.325 5.000 1.00 0.00 C ATOM 114 C LEU A 10 1.336 -4.287 4.230 1.00 0.00 C ATOM 115 O LEU A 10 2.413 -4.420 4.779 1.00 0.00 O ATOM 116 CB LEU A 10 -0.897 -5.436 4.571 1.00 0.00 C ATOM 117 CG LEU A 10 -0.964 -6.539 5.614 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.440 -7.123 5.869 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.602 -5.993 6.921 1.00 0.00 C ATOM 0 H LEU A 10 -1.502 -3.217 4.086 1.00 0.00 H new ATOM 0 HA LEU A 10 0.236 -4.464 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.895 -5.033 4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.555 -5.851 3.623 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.594 -7.348 5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.375 -7.912 6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.836 -7.535 4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.102 -6.335 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.647 -6.789 7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.998 -5.171 7.305 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.610 -5.635 6.712 1.00 0.00 H new ATOM 131 N GLU A 11 1.151 -4.096 2.951 1.00 0.00 N ATOM 132 CA GLU A 11 2.284 -4.014 2.018 1.00 0.00 C ATOM 133 C GLU A 11 3.114 -2.754 2.341 1.00 0.00 C ATOM 134 O GLU A 11 4.323 -2.821 2.455 1.00 0.00 O ATOM 135 CB GLU A 11 1.719 -3.951 0.596 1.00 0.00 C ATOM 136 CG GLU A 11 0.990 -5.264 0.255 1.00 0.00 C ATOM 137 CD GLU A 11 0.188 -5.061 -1.043 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.854 -4.432 -0.946 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.662 -5.543 -2.059 1.00 0.00 O ATOM 0 H GLU A 11 0.235 -3.992 2.515 1.00 0.00 H new ATOM 0 HA GLU A 11 2.936 -4.883 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.031 -3.111 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.526 -3.779 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.709 -6.074 0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.324 -5.549 1.070 1.00 0.00 H new ATOM 146 N HIS A 12 2.421 -1.646 2.479 1.00 0.00 N ATOM 147 CA HIS A 12 3.055 -0.337 2.788 1.00 0.00 C ATOM 148 C HIS A 12 2.812 0.130 4.236 1.00 0.00 C ATOM 149 O HIS A 12 2.162 1.122 4.511 1.00 0.00 O ATOM 150 CB HIS A 12 2.510 0.696 1.779 1.00 0.00 C ATOM 151 CG HIS A 12 2.312 0.219 0.328 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.278 -0.999 -0.094 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.131 0.970 -0.821 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.095 -1.024 -1.374 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.998 0.183 -1.871 1.00 0.00 N ATOM 0 H HIS A 12 1.406 -1.602 2.385 1.00 0.00 H new ATOM 0 HA HIS A 12 4.136 -0.443 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.551 1.059 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.190 1.548 1.766 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.103 2.049 -0.853 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.030 -1.929 -1.960 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.853 0.452 -2.844 1.00 0.00 H new ATOM 163 N SER A 13 3.363 -0.651 5.128 1.00 0.00 N ATOM 164 CA SER A 13 3.283 -0.414 6.594 1.00 0.00 C ATOM 165 C SER A 13 4.526 0.407 6.963 1.00 0.00 C ATOM 166 O SER A 13 4.918 0.509 8.109 1.00 0.00 O ATOM 167 CB SER A 13 3.286 -1.767 7.324 1.00 0.00 C ATOM 168 OG SER A 13 2.773 -1.463 8.613 1.00 0.00 O ATOM 0 H SER A 13 3.892 -1.487 4.881 1.00 0.00 H new ATOM 0 HA SER A 13 2.374 0.116 6.878 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.664 -2.500 6.809 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.290 -2.187 7.383 1.00 0.00 H new ATOM 0 HG SER A 13 3.268 -0.707 8.992 1.00 0.00 H new ATOM 174 N ASN A 14 5.092 0.964 5.930 1.00 0.00 N ATOM 175 CA ASN A 14 6.314 1.787 6.001 1.00 0.00 C ATOM 176 C ASN A 14 5.836 3.208 6.161 1.00 0.00 C ATOM 177 O ASN A 14 6.032 3.873 7.160 1.00 0.00 O ATOM 178 CB ASN A 14 7.038 1.458 4.692 1.00 0.00 C ATOM 179 CG ASN A 14 8.122 2.496 4.382 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.895 3.451 3.666 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.310 2.346 4.900 1.00 0.00 N ATOM 0 H ASN A 14 4.725 0.869 4.983 1.00 0.00 H new ATOM 0 HA ASN A 14 7.008 1.612 6.823 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.488 0.468 4.761 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.318 1.424 3.874 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.042 3.028 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.507 1.546 5.502 1.00 0.00 H new ATOM 188 N LEU A 15 5.200 3.576 5.085 1.00 0.00 N ATOM 189 CA LEU A 15 4.595 4.909 4.914 1.00 0.00 C ATOM 190 C LEU A 15 3.675 5.181 6.092 1.00 0.00 C ATOM 191 O LEU A 15 3.785 6.189 6.764 1.00 0.00 O ATOM 192 CB LEU A 15 3.769 4.964 3.608 1.00 0.00 C ATOM 193 CG LEU A 15 3.512 3.639 2.937 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.197 3.749 2.098 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.739 3.246 2.045 1.00 0.00 C ATOM 0 H LEU A 15 5.074 2.965 4.278 1.00 0.00 H new ATOM 0 HA LEU A 15 5.386 5.657 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.809 5.431 3.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.285 5.614 2.901 1.00 0.00 H new ATOM 0 HG LEU A 15 3.385 2.852 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.998 2.797 1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.365 3.998 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.310 4.529 1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.546 2.287 1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.895 4.010 1.283 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.631 3.167 2.667 1.00 0.00 H new ATOM 207 N CYS A 16 2.789 4.238 6.286 1.00 0.00 N ATOM 208 CA CYS A 16 1.808 4.315 7.372 1.00 0.00 C ATOM 209 C CYS A 16 2.271 3.517 8.591 1.00 0.00 C ATOM 210 O CYS A 16 1.986 3.845 9.725 1.00 0.00 O ATOM 211 CB CYS A 16 0.517 3.790 6.809 1.00 0.00 C ATOM 212 SG CYS A 16 -0.962 4.768 7.153 1.00 0.00 S ATOM 0 H CYS A 16 2.716 3.399 5.711 1.00 0.00 H new ATOM 0 HA CYS A 16 1.682 5.339 7.725 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.626 3.703 5.728 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.359 2.783 7.196 1.00 0.00 H new HETATM 217 N NH2 A 17 2.994 2.454 8.383 1.00 0.00 N TER 220 NH2 A 17